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

C35H45N5O3 — CID 15984903

IUPAC[1-[2-[[4-[(4-ethylpiperazin-1-yl)methyl]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
SMILESCCN1CCN(Cc2ccc(C(=O)N(C)CCN3CCC(OC(=O)Nc4ccccc4-c4ccccc4)CC3)cc2)CC1
InChIInChI=1S/C35H45N5O3/c1-3-38-23-25-40(26-24-38)27-28-13-15-30(16-14-28)34(41)37(2)21-22-39-19-17-31(18-20-39)43-35(42)36-33-12-8-7-11-32(33)29-9-5-4-6-10-29/h4-16,31H,3,17-27H2,1-2H3,(H,36,42)
InChIKeyLLIQAQFBCZVWKW-UHFFFAOYSA-N
MW583.78 g/mol
LogP5.28
Rot. Bonds10

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

[1-[2-[[4-[(4-ethylpiperazin-1-yl)methyl]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (PubChem CID 15984903) has the molecular formula C35H45N5O3 and a molecular weight of 583.78 g/mol. Its IUPAC name is [1-[2-[[4-[(4-ethylpiperazin-1-yl)methyl]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.

Molecular Properties

Compound Name[1-[2-[[4-[(4-ethylpiperazin-1-yl)methyl]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
PubChem CID15984903
Molecular FormulaC35H45N5O3
Molecular Weight583.78 g/mol
Exact Mass583.35
IUPAC Name[1-[2-[[4-[(4-ethylpiperazin-1-yl)methyl]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
SMILESCCN1CCN(Cc2ccc(C(=O)N(C)CCN3CCC(OC(=O)Nc4ccccc4-c4ccccc4)CC3)cc2)CC1
InChIInChI=1S/C35H45N5O3/c1-3-38-23-25-40(26-24-38)27-28-13-15-30(16-14-28)34(41)37(2)21-22-39-19-17-31(18-20-39)43-35(42)36-33-12-8-7-11-32(33)29-9-5-4-6-10-29/h4-16,31H,3,17-27H2,1-2H3,(H,36,42)
InChIKeyLLIQAQFBCZVWKW-UHFFFAOYSA-N
XLogP5.28
TPSA68.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.78
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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-[[bis(2-ethoxyethyl)amino]methyl]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 15985016
[1-[2-[[4-[(5-carbamoyl-1,3-dihydroisoindol-2-yl)methyl]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 145281904
[1-[2-[[4-[(cyclopropanecarbonylamino)methyl]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 15984840
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-[(2-carbamoylpiperidin-1-yl)methyl]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 11284835
[(3aR,6aS)-2-[2-[[4-[(4-carbamoylpiperidin-1-yl)methyl]benzoyl]-methylamino]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl] N-(2-phenylphenyl)carbamate
CID 174890346
[1-[2-[6-[benzyl-[[4-[methyl(propyl)carbamoyl]phenyl]methyl]amino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 66803770
[1-[2-[[4-[[(2-methoxyphenyl)methylamino]methyl]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 11997494
methyl 4-[[6-[methyl-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]carbamoyl]-3-pyridinyl]methyl]piperazine-1-carboxylate
CID 66755808

Frequently Asked Questions

What is the IUPAC name of [1-[2-[[4-[(4-ethylpiperazin-1-yl)methyl]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
The IUPAC name of [1-[2-[[4-[(4-ethylpiperazin-1-yl)methyl]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (CID 15984903) is [1-[2-[[4-[(4-ethylpiperazin-1-yl)methyl]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.
What is the SMILES notation for [1-[2-[[4-[(4-ethylpiperazin-1-yl)methyl]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
The canonical SMILES for [1-[2-[[4-[(4-ethylpiperazin-1-yl)methyl]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is CCN1CCN(Cc2ccc(C(=O)N(C)CCN3CCC(OC(=O)Nc4ccccc4-c4ccccc4)CC3)cc2)CC1.
What is the InChIKey of [1-[2-[[4-[(4-ethylpiperazin-1-yl)methyl]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
The InChIKey is LLIQAQFBCZVWKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45N5O3/c1-3-38-23-25-40(26-24-38)27-28-13-15-30(16-14-28)34(41)37(2)21-22-39-19-17-31(18-20-39)43-35(42)36-33-12-8-7-11-32(33)29-9-5-4-6-10-29/h4-16,31H,3,17-27H2,1-2H3,(H,36,42).
What are the key properties of [1-[2-[[4-[(4-ethylpiperazin-1-yl)methyl]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
[1-[2-[[4-[(4-ethylpiperazin-1-yl)methyl]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate has a molecular weight of 583.78 g/mol, XLogP of 5.28, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[[4-[(4-ethylpiperazin-1-yl)methyl]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is sourced from PubChem (CID 15984903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).