[1-[2-[[4-[[(2-methoxyphenyl)methylamino]methyl]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

C37H42N4O4 — CID 11997494

IUPAC[1-[2-[[4-[[(2-methoxyphenyl)methylamino]methyl]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
SMILESCOc1ccccc1CNCc1ccc(C(=O)N(C)CCN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)cc1
InChIInChI=1S/C37H42N4O4/c1-40(36(42)30-18-16-28(17-19-30)26-38-27-31-12-6-9-15-35(31)44-2)24-25-41-22-20-32(21-23-41)45-37(43)39-34-14-8-7-13-33(34)29-10-4-3-5-11-29/h3-19,32,38H,20-27H2,1-2H3,(H,39,43)
InChIKeyJPFHWNVKNIIYJC-UHFFFAOYSA-N
MW606.77 g/mol
LogP6.44
Rot. Bonds12

About [1-[2-[[4-[[(2-methoxyphenyl)methylamino]methyl]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

[1-[2-[[4-[[(2-methoxyphenyl)methylamino]methyl]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (PubChem CID 11997494) has the molecular formula C37H42N4O4 and a molecular weight of 606.77 g/mol. Its IUPAC name is [1-[2-[[4-[[(2-methoxyphenyl)methylamino]methyl]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.

Molecular Properties

Compound Name[1-[2-[[4-[[(2-methoxyphenyl)methylamino]methyl]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
PubChem CID11997494
Molecular FormulaC37H42N4O4
Molecular Weight606.77 g/mol
Exact Mass606.32
IUPAC Name[1-[2-[[4-[[(2-methoxyphenyl)methylamino]methyl]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
SMILESCOc1ccccc1CNCc1ccc(C(=O)N(C)CCN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)cc1
InChIInChI=1S/C37H42N4O4/c1-40(36(42)30-18-16-28(17-19-30)26-38-27-31-12-6-9-15-35(31)44-2)24-25-41-22-20-32(21-23-41)45-37(43)39-34-14-8-7-13-33(34)29-10-4-3-5-11-29/h3-19,32,38H,20-27H2,1-2H3,(H,39,43)
InChIKeyJPFHWNVKNIIYJC-UHFFFAOYSA-N
XLogP6.44
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.77
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[1-[2-[[4-[(cyclopropanecarbonylamino)methyl]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 15984840
[1-[2-[[4-[(4-ethylpiperazin-1-yl)methyl]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 15984903
4-[[[4-[methyl-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]carbamoyl]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid
CID 66671694
[1-[2-[[4-[[bis(2-ethoxyethyl)amino]methyl]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 15985016
[1-[2-[[3-[2-[(2-hydroxyphenyl)methylamino]ethylcarbamoyl]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 11996146
ethyl 1-[[4-[methyl-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]carbamoyl]phenyl]methyl]piperidine-4-carboxylate
CID 57459432
[1-[2-[[4-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 15984337
[1-[2-[[4-[[4-[(2-amino-2-oxoethyl)carbamoyl]piperidin-1-yl]methyl]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 11856913
[1-[2-[[4-[(2-carbamoylpiperidin-1-yl)methyl]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 11284835
[1-[2-[[4-[(5-carbamoyl-1,3-dihydroisoindol-2-yl)methyl]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 145281904
benzyl N-methyl-N-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]carbamate
CID 58058123
[1-[2-[[3-[2-[(3-hydroxyphenyl)methylamino]ethylcarbamoyl]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 11996296

Frequently Asked Questions

What is the IUPAC name of [1-[2-[[4-[[(2-methoxyphenyl)methylamino]methyl]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
The IUPAC name of [1-[2-[[4-[[(2-methoxyphenyl)methylamino]methyl]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (CID 11997494) is [1-[2-[[4-[[(2-methoxyphenyl)methylamino]methyl]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.
What is the SMILES notation for [1-[2-[[4-[[(2-methoxyphenyl)methylamino]methyl]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
The canonical SMILES for [1-[2-[[4-[[(2-methoxyphenyl)methylamino]methyl]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is COc1ccccc1CNCc1ccc(C(=O)N(C)CCN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)cc1.
What is the InChIKey of [1-[2-[[4-[[(2-methoxyphenyl)methylamino]methyl]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
The InChIKey is JPFHWNVKNIIYJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42N4O4/c1-40(36(42)30-18-16-28(17-19-30)26-38-27-31-12-6-9-15-35(31)44-2)24-25-41-22-20-32(21-23-41)45-37(43)39-34-14-8-7-13-33(34)29-10-4-3-5-11-29/h3-19,32,38H,20-27H2,1-2H3,(H,39,43).
What are the key properties of [1-[2-[[4-[[(2-methoxyphenyl)methylamino]methyl]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
[1-[2-[[4-[[(2-methoxyphenyl)methylamino]methyl]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate has a molecular weight of 606.77 g/mol, XLogP of 6.44, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[[4-[[(2-methoxyphenyl)methylamino]methyl]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is sourced from PubChem (CID 11997494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).