[3-[[4-[(4-carbamoylpiperidin-1-yl)methyl]phenyl]methylamino]-3-oxopropyl] N-(2-phenylphenyl)-N-piperidin-1-ylcarbamate

C35H43N5O4 — CID 173196077

IUPAC[3-[[4-[(4-carbamoylpiperidin-1-yl)methyl]phenyl]methylamino]-3-oxopropyl] N-(2-phenylphenyl)-N-piperidin-1-ylcarbamate
SMILESNC(=O)C1CCN(Cc2ccc(CNC(=O)CCOC(=O)N(c3ccccc3-c3ccccc3)N3CCCCC3)cc2)CC1
InChIInChI=1S/C35H43N5O4/c36-34(42)30-17-22-38(23-18-30)26-28-15-13-27(14-16-28)25-37-33(41)19-24-44-35(43)40(39-20-7-2-8-21-39)32-12-6-5-11-31(32)29-9-3-1-4-10-29/h1,3-6,9-16,30H,2,7-8,17-26H2,(H2,36,42)(H,37,41)
InChIKeyJNPYIGSXGBAQFM-UHFFFAOYSA-N
MW597.76 g/mol
LogP5.10
Rot. Bonds11

About [3-[[4-[(4-carbamoylpiperidin-1-yl)methyl]phenyl]methylamino]-3-oxopropyl] N-(2-phenylphenyl)-N-piperidin-1-ylcarbamate

[3-[[4-[(4-carbamoylpiperidin-1-yl)methyl]phenyl]methylamino]-3-oxopropyl] N-(2-phenylphenyl)-N-piperidin-1-ylcarbamate (PubChem CID 173196077) has the molecular formula C35H43N5O4 and a molecular weight of 597.76 g/mol. Its IUPAC name is [3-[[4-[(4-carbamoylpiperidin-1-yl)methyl]phenyl]methylamino]-3-oxopropyl] N-(2-phenylphenyl)-N-piperidin-1-ylcarbamate.

Molecular Properties

Compound Name[3-[[4-[(4-carbamoylpiperidin-1-yl)methyl]phenyl]methylamino]-3-oxopropyl] N-(2-phenylphenyl)-N-piperidin-1-ylcarbamate
PubChem CID173196077
Molecular FormulaC35H43N5O4
Molecular Weight597.76 g/mol
Exact Mass597.33
IUPAC Name[3-[[4-[(4-carbamoylpiperidin-1-yl)methyl]phenyl]methylamino]-3-oxopropyl] N-(2-phenylphenyl)-N-piperidin-1-ylcarbamate
SMILESNC(=O)C1CCN(Cc2ccc(CNC(=O)CCOC(=O)N(c3ccccc3-c3ccccc3)N3CCCCC3)cc2)CC1
InChIInChI=1S/C35H43N5O4/c36-34(42)30-17-22-38(23-18-30)26-28-15-13-27(14-16-28)25-37-33(41)19-24-44-35(43)40(39-20-7-2-8-21-39)32-12-6-5-11-31(32)29-9-3-1-4-10-29/h1,3-6,9-16,30H,2,7-8,17-26H2,(H2,36,42)(H,37,41)
InChIKeyJNPYIGSXGBAQFM-UHFFFAOYSA-N
XLogP5.10
TPSA108.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.76
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [3-[[4-[(4-carbamoylpiperidin-1-yl)methyl]phenyl]methylamino]-3-oxopropyl] N-(2-phenylphenyl)-N-piperidin-1-ylcarbamate with MolForge

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Related Compounds

2-[3-[4-[[(4-hydroxyphenyl)methylamino]methyl]phenyl]propanoylamino]ethyl N-(2-phenylphenyl)-N-piperidin-1-ylcarbamate
CID 173196455
2-[[2-[4-[(2-hydroxyethylamino)methyl]phenyl]acetyl]amino]ethyl N-(2-phenylphenyl)-N-piperidin-1-ylcarbamate
CID 173143108
2-[[2-[4-[[2-(4-hydroxyphenyl)ethylamino]methyl]phenyl]acetyl]amino]ethyl N-(2-phenylphenyl)-N-piperidin-1-ylcarbamate
CID 173196444
2-[[4-(aminomethyl)benzoyl]amino]ethyl N-(2-phenylphenyl)-N-piperidin-1-ylcarbamate
CID 173183282
1-[[4-[[(2-chloroacetyl)amino]methyl]phenyl]methyl]piperidine-4-carboxamide
CID 154871087
[1-[2-[[4-[(4-carbamoylpiperidin-1-yl)methyl]benzoyl]-methylamino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid
CID 175096225
3-phenylsulfanyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
CID 46766988
1-[[4-[3-oxo-3-(2-piperidin-1-ylethylamino)propyl]phenyl]methyl]piperidine-4-carboxamide
CID 123375850
3-benzylsulfanyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]propanamide
CID 46767858
1-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]piperidine-4-carboxamide
CID 8530947
1-[2-oxo-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methylamino]ethyl]piperidine-4-carboxylic acid
CID 119907519
3-benzylsulfanyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
CID 46767349

Frequently Asked Questions

What is the IUPAC name of [3-[[4-[(4-carbamoylpiperidin-1-yl)methyl]phenyl]methylamino]-3-oxopropyl] N-(2-phenylphenyl)-N-piperidin-1-ylcarbamate?
The IUPAC name of [3-[[4-[(4-carbamoylpiperidin-1-yl)methyl]phenyl]methylamino]-3-oxopropyl] N-(2-phenylphenyl)-N-piperidin-1-ylcarbamate (CID 173196077) is [3-[[4-[(4-carbamoylpiperidin-1-yl)methyl]phenyl]methylamino]-3-oxopropyl] N-(2-phenylphenyl)-N-piperidin-1-ylcarbamate.
What is the SMILES notation for [3-[[4-[(4-carbamoylpiperidin-1-yl)methyl]phenyl]methylamino]-3-oxopropyl] N-(2-phenylphenyl)-N-piperidin-1-ylcarbamate?
The canonical SMILES for [3-[[4-[(4-carbamoylpiperidin-1-yl)methyl]phenyl]methylamino]-3-oxopropyl] N-(2-phenylphenyl)-N-piperidin-1-ylcarbamate is NC(=O)C1CCN(Cc2ccc(CNC(=O)CCOC(=O)N(c3ccccc3-c3ccccc3)N3CCCCC3)cc2)CC1.
What is the InChIKey of [3-[[4-[(4-carbamoylpiperidin-1-yl)methyl]phenyl]methylamino]-3-oxopropyl] N-(2-phenylphenyl)-N-piperidin-1-ylcarbamate?
The InChIKey is JNPYIGSXGBAQFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43N5O4/c36-34(42)30-17-22-38(23-18-30)26-28-15-13-27(14-16-28)25-37-33(41)19-24-44-35(43)40(39-20-7-2-8-21-39)32-12-6-5-11-31(32)29-9-3-1-4-10-29/h1,3-6,9-16,30H,2,7-8,17-26H2,(H2,36,42)(H,37,41).
What are the key properties of [3-[[4-[(4-carbamoylpiperidin-1-yl)methyl]phenyl]methylamino]-3-oxopropyl] N-(2-phenylphenyl)-N-piperidin-1-ylcarbamate?
[3-[[4-[(4-carbamoylpiperidin-1-yl)methyl]phenyl]methylamino]-3-oxopropyl] N-(2-phenylphenyl)-N-piperidin-1-ylcarbamate has a molecular weight of 597.76 g/mol, XLogP of 5.10, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-[(4-carbamoylpiperidin-1-yl)methyl]phenyl]methylamino]-3-oxopropyl] N-(2-phenylphenyl)-N-piperidin-1-ylcarbamate is sourced from PubChem (CID 173196077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).