tert-butyl 3-[[4-[3-(dibenzylamino)propyl]-N-formylanilino]methyl]-4-methylpiperazine-1-carboxylate

C35H46N4O3 — CID 138583229

IUPACtert-butyl 3-[[4-[3-(dibenzylamino)propyl]-N-formylanilino]methyl]-4-methylpiperazine-1-carboxylate
SMILESCN1CCN(C(=O)OC(C)(C)C)CC1CN(C=O)c1ccc(CCCN(Cc2ccccc2)Cc2ccccc2)cc1
InChIInChI=1S/C35H46N4O3/c1-35(2,3)42-34(41)38-23-22-36(4)33(26-38)27-39(28-40)32-19-17-29(18-20-32)16-11-21-37(24-30-12-7-5-8-13-30)25-31-14-9-6-10-15-31/h5-10,12-15,17-20,28,33H,11,16,21-27H2,1-4H3
InChIKeyIPDVYUFAZPEPBD-UHFFFAOYSA-N
MW570.78 g/mol
LogP5.84
Rot. Bonds12

About tert-butyl 3-[[4-[3-(dibenzylamino)propyl]-N-formylanilino]methyl]-4-methylpiperazine-1-carboxylate

tert-butyl 3-[[4-[3-(dibenzylamino)propyl]-N-formylanilino]methyl]-4-methylpiperazine-1-carboxylate (PubChem CID 138583229) has the molecular formula C35H46N4O3 and a molecular weight of 570.78 g/mol. Its IUPAC name is tert-butyl 3-[[4-[3-(dibenzylamino)propyl]-N-formylanilino]methyl]-4-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[4-[3-(dibenzylamino)propyl]-N-formylanilino]methyl]-4-methylpiperazine-1-carboxylate
PubChem CID138583229
Molecular FormulaC35H46N4O3
Molecular Weight570.78 g/mol
Exact Mass570.36
IUPAC Nametert-butyl 3-[[4-[3-(dibenzylamino)propyl]-N-formylanilino]methyl]-4-methylpiperazine-1-carboxylate
SMILESCN1CCN(C(=O)OC(C)(C)C)CC1CN(C=O)c1ccc(CCCN(Cc2ccccc2)Cc2ccccc2)cc1
InChIInChI=1S/C35H46N4O3/c1-35(2,3)42-34(41)38-23-22-36(4)33(26-38)27-39(28-40)32-19-17-29(18-20-32)16-11-21-37(24-30-12-7-5-8-13-30)25-31-14-9-6-10-15-31/h5-10,12-15,17-20,28,33H,11,16,21-27H2,1-4H3
InChIKeyIPDVYUFAZPEPBD-UHFFFAOYSA-N
XLogP5.84
TPSA56.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.78
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

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
tert-butyl 3-[2-(dibenzylamino)ethoxy]pyrrolidine-1-carboxylate
CID 178134938
tert-butyl 4-benzyl-3-(3-hydroxypropyl)piperazine-1-carboxylate
CID 23247137
tert-butyl 4-(5-phenylpentanoyl)piperazine-1-carboxylate
CID 110312066
tert-butyl 3-[benzyl(propyl)carbamoyl]piperidine-1-carboxylate
CID 55462555
tert-butyl (3R)-3-[benzyl-[(1S)-1-phenylethyl]amino]pyrrolidine-1-carboxylate
CID 16724784
tert-butyl (1S,5R)-6-(3-phenylpropyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 70142250
tert-butyl 4-(N-benzylanilino)piperidine-1-carboxylate
CID 118798320
4-[[2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid
CID 75088591
tert-butyl 3-[[(3-amino-2,2-dimethyl-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-benzylpiperazine-1-carboxylate
CID 59325149
tert-butyl 3-[(dibenzylamino)methyl]-5-hydroxypiperidine-1-carboxylate
CID 167717614
tert-butyl (3R)-3-(3-phenylpropylamino)piperidine-1-carboxylate
CID 175261637

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-[3-(dibenzylamino)propyl]-N-formylanilino]methyl]-4-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[4-[3-(dibenzylamino)propyl]-N-formylanilino]methyl]-4-methylpiperazine-1-carboxylate (CID 138583229) is tert-butyl 3-[[4-[3-(dibenzylamino)propyl]-N-formylanilino]methyl]-4-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[4-[3-(dibenzylamino)propyl]-N-formylanilino]methyl]-4-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[4-[3-(dibenzylamino)propyl]-N-formylanilino]methyl]-4-methylpiperazine-1-carboxylate is CN1CCN(C(=O)OC(C)(C)C)CC1CN(C=O)c1ccc(CCCN(Cc2ccccc2)Cc2ccccc2)cc1.
What is the InChIKey of tert-butyl 3-[[4-[3-(dibenzylamino)propyl]-N-formylanilino]methyl]-4-methylpiperazine-1-carboxylate?
The InChIKey is IPDVYUFAZPEPBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46N4O3/c1-35(2,3)42-34(41)38-23-22-36(4)33(26-38)27-39(28-40)32-19-17-29(18-20-32)16-11-21-37(24-30-12-7-5-8-13-30)25-31-14-9-6-10-15-31/h5-10,12-15,17-20,28,33H,11,16,21-27H2,1-4H3.
What are the key properties of tert-butyl 3-[[4-[3-(dibenzylamino)propyl]-N-formylanilino]methyl]-4-methylpiperazine-1-carboxylate?
tert-butyl 3-[[4-[3-(dibenzylamino)propyl]-N-formylanilino]methyl]-4-methylpiperazine-1-carboxylate has a molecular weight of 570.78 g/mol, XLogP of 5.84, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[4-[3-(dibenzylamino)propyl]-N-formylanilino]methyl]-4-methylpiperazine-1-carboxylate is sourced from PubChem (CID 138583229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).