tert-butyl 3-[[N-(cyclopropanecarbonyl)anilino]methyl]-4-methylpiperazine-1-carboxylate;N-[[1-methyl-4-(2-phenylethyl)piperazin-2-yl]methyl]-N-phenylcyclopropanecarboxamide

C45H62N6O4 — CID 160712142

IUPACtert-butyl 3-[[N-(cyclopropanecarbonyl)anilino]methyl]-4-methylpiperazine-1-carboxylate;N-[[1-methyl-4-(2-phenylethyl)piperazin-2-yl]methyl]-N-phenylcyclopropanecarboxamide
SMILESCN1CCN(C(=O)OC(C)(C)C)CC1CN(C(=O)C1CC1)c1ccccc1.CN1CCN(CCc2ccccc2)CC1CN(C(=O)C1CC1)c1ccccc1
InChIInChI=1S/C24H31N3O.C21H31N3O3/c1-25-16-17-26(15-14-20-8-4-2-5-9-20)18-23(25)19-27(24(28)21-12-13-21)22-10-6-3-7-11-22;1-21(2,3)27-20(26)23-13-12-22(4)18(14-23)15-24(19(25)16-10-11-16)17-8-6-5-7-9-17/h2-11,21,23H,12-19H2,1H3;5-9,16,18H,10-15H2,1-4H3
InChIKeyRRZQDFLLOZDAPV-UHFFFAOYSA-N
MW751.03 g/mol
LogP6.27
Rot. Bonds11

About tert-butyl 3-[[N-(cyclopropanecarbonyl)anilino]methyl]-4-methylpiperazine-1-carboxylate;N-[[1-methyl-4-(2-phenylethyl)piperazin-2-yl]methyl]-N-phenylcyclopropanecarboxamide

tert-butyl 3-[[N-(cyclopropanecarbonyl)anilino]methyl]-4-methylpiperazine-1-carboxylate;N-[[1-methyl-4-(2-phenylethyl)piperazin-2-yl]methyl]-N-phenylcyclopropanecarboxamide (PubChem CID 160712142) has the molecular formula C45H62N6O4 and a molecular weight of 751.03 g/mol. Its IUPAC name is tert-butyl 3-[[N-(cyclopropanecarbonyl)anilino]methyl]-4-methylpiperazine-1-carboxylate;N-[[1-methyl-4-(2-phenylethyl)piperazin-2-yl]methyl]-N-phenylcyclopropanecarboxamide.

Molecular Properties

Compound Nametert-butyl 3-[[N-(cyclopropanecarbonyl)anilino]methyl]-4-methylpiperazine-1-carboxylate;N-[[1-methyl-4-(2-phenylethyl)piperazin-2-yl]methyl]-N-phenylcyclopropanecarboxamide
PubChem CID160712142
Molecular FormulaC45H62N6O4
Molecular Weight751.03 g/mol
Exact Mass750.48
IUPAC Nametert-butyl 3-[[N-(cyclopropanecarbonyl)anilino]methyl]-4-methylpiperazine-1-carboxylate;N-[[1-methyl-4-(2-phenylethyl)piperazin-2-yl]methyl]-N-phenylcyclopropanecarboxamide
SMILESCN1CCN(C(=O)OC(C)(C)C)CC1CN(C(=O)C1CC1)c1ccccc1.CN1CCN(CCc2ccccc2)CC1CN(C(=O)C1CC1)c1ccccc1
InChIInChI=1S/C24H31N3O.C21H31N3O3/c1-25-16-17-26(15-14-20-8-4-2-5-9-20)18-23(25)19-27(24(28)21-12-13-21)22-10-6-3-7-11-22;1-21(2,3)27-20(26)23-13-12-22(4)18(14-23)15-24(19(25)16-10-11-16)17-8-6-5-7-9-17/h2-11,21,23H,12-19H2,1H3;5-9,16,18H,10-15H2,1-4H3
InChIKeyRRZQDFLLOZDAPV-UHFFFAOYSA-N
XLogP6.27
TPSA79.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.03
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 3-[[N-(cyclopropanecarbonyl)anilino]methyl]-4-methylpiperazine-1-carboxylate;N-[[1-methyl-4-(2-phenylethyl)piperazin-2-yl]methyl]-N-phenylcyclopropanecarboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 3-[[4-[3-(dibenzylamino)propyl]-N-formylanilino]methyl]-4-methylpiperazine-1-carboxylate
CID 138583229
tert-butyl 7-benzyl-9,9-difluoro-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 137480477
tert-butyl 4-benzylpiperazine-1-carboxylate;methanol
CID 143725332
N-ethyl-N-phenyl-1-(2-phenylethyl)piperidine-3-carboxamide;1-methoxycarbonylpiperidine-3-carboxylic acid;methyl 3-[ethyl(phenyl)carbamoyl]piperidine-1-carboxylate
CID 160836176
tert-butyl 8-benzyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylate
CID 118992843
tert-butyl 4-benzyl-1,4-diazepane-1-carboxylate;ethane
CID 170594815
tert-butyl (2R,5R)-2,5-dimethyl-4-[(3S)-1-(2-phenylethyl)pyrrolidin-3-yl]piperazine-1-carboxylate
CID 124856910
tert-butyl 2,5-dimethyl-4-[1-(2-phenylethyl)pyrrolidin-3-yl]piperazine-1-carboxylate
CID 75451802
tert-butyl 4-(2-phenylethyl)piperidine-1-carboxylate
CID 58041388
tert-butyl 4-[(4-chlorophenyl)-(cyclopropylmethyl)carbamoyl]piperidine-1-carboxylate
CID 118602708
tert-butyl (3R,4S)-4-(4-benzylpiperazin-1-yl)-3-fluoropiperidine-1-carboxylate
CID 172617143
tert-butyl 4-(1-phenylmethoxycarbonylpyrrolidine-3-carbonyl)-1,4-diazepane-1-carboxylate
CID 54491210

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[N-(cyclopropanecarbonyl)anilino]methyl]-4-methylpiperazine-1-carboxylate;N-[[1-methyl-4-(2-phenylethyl)piperazin-2-yl]methyl]-N-phenylcyclopropanecarboxamide?
The IUPAC name of tert-butyl 3-[[N-(cyclopropanecarbonyl)anilino]methyl]-4-methylpiperazine-1-carboxylate;N-[[1-methyl-4-(2-phenylethyl)piperazin-2-yl]methyl]-N-phenylcyclopropanecarboxamide (CID 160712142) is tert-butyl 3-[[N-(cyclopropanecarbonyl)anilino]methyl]-4-methylpiperazine-1-carboxylate;N-[[1-methyl-4-(2-phenylethyl)piperazin-2-yl]methyl]-N-phenylcyclopropanecarboxamide.
What is the SMILES notation for tert-butyl 3-[[N-(cyclopropanecarbonyl)anilino]methyl]-4-methylpiperazine-1-carboxylate;N-[[1-methyl-4-(2-phenylethyl)piperazin-2-yl]methyl]-N-phenylcyclopropanecarboxamide?
The canonical SMILES for tert-butyl 3-[[N-(cyclopropanecarbonyl)anilino]methyl]-4-methylpiperazine-1-carboxylate;N-[[1-methyl-4-(2-phenylethyl)piperazin-2-yl]methyl]-N-phenylcyclopropanecarboxamide is CN1CCN(C(=O)OC(C)(C)C)CC1CN(C(=O)C1CC1)c1ccccc1.CN1CCN(CCc2ccccc2)CC1CN(C(=O)C1CC1)c1ccccc1.
What is the InChIKey of tert-butyl 3-[[N-(cyclopropanecarbonyl)anilino]methyl]-4-methylpiperazine-1-carboxylate;N-[[1-methyl-4-(2-phenylethyl)piperazin-2-yl]methyl]-N-phenylcyclopropanecarboxamide?
The InChIKey is RRZQDFLLOZDAPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O.C21H31N3O3/c1-25-16-17-26(15-14-20-8-4-2-5-9-20)18-23(25)19-27(24(28)21-12-13-21)22-10-6-3-7-11-22;1-21(2,3)27-20(26)23-13-12-22(4)18(14-23)15-24(19(25)16-10-11-16)17-8-6-5-7-9-17/h2-11,21,23H,12-19H2,1H3;5-9,16,18H,10-15H2,1-4H3.
What are the key properties of tert-butyl 3-[[N-(cyclopropanecarbonyl)anilino]methyl]-4-methylpiperazine-1-carboxylate;N-[[1-methyl-4-(2-phenylethyl)piperazin-2-yl]methyl]-N-phenylcyclopropanecarboxamide?
tert-butyl 3-[[N-(cyclopropanecarbonyl)anilino]methyl]-4-methylpiperazine-1-carboxylate;N-[[1-methyl-4-(2-phenylethyl)piperazin-2-yl]methyl]-N-phenylcyclopropanecarboxamide has a molecular weight of 751.03 g/mol, XLogP of 6.27, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[N-(cyclopropanecarbonyl)anilino]methyl]-4-methylpiperazine-1-carboxylate;N-[[1-methyl-4-(2-phenylethyl)piperazin-2-yl]methyl]-N-phenylcyclopropanecarboxamide is sourced from PubChem (CID 160712142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).