methyl 4-[[4-[(3-acetylphenyl)carbamoyl-(cyclopropylmethyl)amino]piperidin-1-yl]methyl]benzoate

C27H33N3O4 — CID 24732230

IUPACmethyl 4-[[4-[(3-acetylphenyl)carbamoyl-(cyclopropylmethyl)amino]piperidin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CCC(N(CC3CC3)C(=O)Nc3cccc(C(C)=O)c3)CC2)cc1
InChIInChI=1S/C27H33N3O4/c1-19(31)23-4-3-5-24(16-23)28-27(33)30(18-21-6-7-21)25-12-14-29(15-13-25)17-20-8-10-22(11-9-20)26(32)34-2/h3-5,8-11,16,21,25H,6-7,12-15,17-18H2,1-2H3,(H,28,33)
InChIKeyDEUQEUINWONTPP-UHFFFAOYSA-N
MW463.58 g/mol
LogP4.58
Rot. Bonds8

About methyl 4-[[4-[(3-acetylphenyl)carbamoyl-(cyclopropylmethyl)amino]piperidin-1-yl]methyl]benzoate

methyl 4-[[4-[(3-acetylphenyl)carbamoyl-(cyclopropylmethyl)amino]piperidin-1-yl]methyl]benzoate (PubChem CID 24732230) has the molecular formula C27H33N3O4 and a molecular weight of 463.58 g/mol. Its IUPAC name is methyl 4-[[4-[(3-acetylphenyl)carbamoyl-(cyclopropylmethyl)amino]piperidin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-[(3-acetylphenyl)carbamoyl-(cyclopropylmethyl)amino]piperidin-1-yl]methyl]benzoate
PubChem CID24732230
Molecular FormulaC27H33N3O4
Molecular Weight463.58 g/mol
Exact Mass463.25
IUPAC Namemethyl 4-[[4-[(3-acetylphenyl)carbamoyl-(cyclopropylmethyl)amino]piperidin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CCC(N(CC3CC3)C(=O)Nc3cccc(C(C)=O)c3)CC2)cc1
InChIInChI=1S/C27H33N3O4/c1-19(31)23-4-3-5-24(16-23)28-27(33)30(18-21-6-7-21)25-12-14-29(15-13-25)17-20-8-10-22(11-9-20)26(32)34-2/h3-5,8-11,16,21,25H,6-7,12-15,17-18H2,1-2H3,(H,28,33)
InChIKeyDEUQEUINWONTPP-UHFFFAOYSA-N
XLogP4.58
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[4-[(3-acetylphenyl)carbamoyl-(cyclopropylmethyl)amino]piperidin-1-yl]methyl]benzoate with MolForge

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Related Compounds

methyl 4-[[4-[(3-fluorophenyl)carbamoyl-(furan-2-ylmethyl)amino]piperidin-1-yl]methyl]benzoate
CID 24732237
3-(3-acetylphenyl)-1-cyclopropyl-1-(2-hydroxyethyl)urea
CID 60765143
methyl 3-[[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]amino]benzoate
CID 113107903
3-(4-acetylphenyl)-1-(1-benzylpiperidin-4-yl)-1-butylurea
CID 141100652
dimethyl 5-[[4-[(4-methylpiperidin-1-yl)methyl]benzoyl]amino]benzene-1,3-dicarboxylate
CID 92676048
3-(3-acetylphenyl)-1-cyclobutyl-1-(2-hydroxyethyl)urea
CID 102675463
3-[[4-[(4-methylpiperidin-1-yl)methyl]benzoyl]amino]benzamide
CID 53283593
1-cyclopropyl-1-(cyclopropylmethyl)-3-[3-(1-hydroxyethyl)phenyl]urea
CID 64521431
methyl 4-[[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]methyl]benzoate
CID 26382410
methyl 4-[[4-[propan-2-ylcarbamoyl(pyridin-3-ylmethyl)amino]piperidin-1-yl]methyl]benzoate
CID 24732251
methyl 4-(azocan-1-ylmethyl)benzoate
CID 28829596
methyl 4-[(4-cyclopropylpiperazin-1-yl)methyl]benzoate
CID 61441365

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[(3-acetylphenyl)carbamoyl-(cyclopropylmethyl)amino]piperidin-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[4-[(3-acetylphenyl)carbamoyl-(cyclopropylmethyl)amino]piperidin-1-yl]methyl]benzoate (CID 24732230) is methyl 4-[[4-[(3-acetylphenyl)carbamoyl-(cyclopropylmethyl)amino]piperidin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[4-[(3-acetylphenyl)carbamoyl-(cyclopropylmethyl)amino]piperidin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[4-[(3-acetylphenyl)carbamoyl-(cyclopropylmethyl)amino]piperidin-1-yl]methyl]benzoate is COC(=O)c1ccc(CN2CCC(N(CC3CC3)C(=O)Nc3cccc(C(C)=O)c3)CC2)cc1.
What is the InChIKey of methyl 4-[[4-[(3-acetylphenyl)carbamoyl-(cyclopropylmethyl)amino]piperidin-1-yl]methyl]benzoate?
The InChIKey is DEUQEUINWONTPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O4/c1-19(31)23-4-3-5-24(16-23)28-27(33)30(18-21-6-7-21)25-12-14-29(15-13-25)17-20-8-10-22(11-9-20)26(32)34-2/h3-5,8-11,16,21,25H,6-7,12-15,17-18H2,1-2H3,(H,28,33).
What are the key properties of methyl 4-[[4-[(3-acetylphenyl)carbamoyl-(cyclopropylmethyl)amino]piperidin-1-yl]methyl]benzoate?
methyl 4-[[4-[(3-acetylphenyl)carbamoyl-(cyclopropylmethyl)amino]piperidin-1-yl]methyl]benzoate has a molecular weight of 463.58 g/mol, XLogP of 4.58, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[(3-acetylphenyl)carbamoyl-(cyclopropylmethyl)amino]piperidin-1-yl]methyl]benzoate is sourced from PubChem (CID 24732230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).