[3-[3-[ethyl-[(4-hydroxy-3-methoxyphenyl)methylamino]carbamoyl]anilino]-3-oxopropyl] N-(2-phenylphenyl)-N-piperidin-1-ylcarbamate

C38H43N5O6 — CID 173185663

IUPAC[3-[3-[ethyl-[(4-hydroxy-3-methoxyphenyl)methylamino]carbamoyl]anilino]-3-oxopropyl] N-(2-phenylphenyl)-N-piperidin-1-ylcarbamate
SMILESCCN(NCc1ccc(O)c(OC)c1)C(=O)c1cccc(NC(=O)CCOC(=O)N(c2ccccc2-c2ccccc2)N2CCCCC2)c1
InChIInChI=1S/C38H43N5O6/c1-3-42(39-27-28-19-20-34(44)35(25-28)48-2)37(46)30-15-12-16-31(26-30)40-36(45)21-24-49-38(47)43(41-22-10-5-11-23-41)33-18-9-8-17-32(33)29-13-6-4-7-14-29/h4,6-9,12-20,25-26,39,44H,3,5,10-11,21-24,27H2,1-2H3,(H,40,45)
InChIKeyAQOJRPMCDGEFNV-UHFFFAOYSA-N
MW665.79 g/mol
LogP6.61
Rot. Bonds13

About [3-[3-[ethyl-[(4-hydroxy-3-methoxyphenyl)methylamino]carbamoyl]anilino]-3-oxopropyl] N-(2-phenylphenyl)-N-piperidin-1-ylcarbamate

[3-[3-[ethyl-[(4-hydroxy-3-methoxyphenyl)methylamino]carbamoyl]anilino]-3-oxopropyl] N-(2-phenylphenyl)-N-piperidin-1-ylcarbamate (PubChem CID 173185663) has the molecular formula C38H43N5O6 and a molecular weight of 665.79 g/mol. Its IUPAC name is [3-[3-[ethyl-[(4-hydroxy-3-methoxyphenyl)methylamino]carbamoyl]anilino]-3-oxopropyl] N-(2-phenylphenyl)-N-piperidin-1-ylcarbamate.

Molecular Properties

Compound Name[3-[3-[ethyl-[(4-hydroxy-3-methoxyphenyl)methylamino]carbamoyl]anilino]-3-oxopropyl] N-(2-phenylphenyl)-N-piperidin-1-ylcarbamate
PubChem CID173185663
Molecular FormulaC38H43N5O6
Molecular Weight665.79 g/mol
Exact Mass665.32
IUPAC Name[3-[3-[ethyl-[(4-hydroxy-3-methoxyphenyl)methylamino]carbamoyl]anilino]-3-oxopropyl] N-(2-phenylphenyl)-N-piperidin-1-ylcarbamate
SMILESCCN(NCc1ccc(O)c(OC)c1)C(=O)c1cccc(NC(=O)CCOC(=O)N(c2ccccc2-c2ccccc2)N2CCCCC2)c1
InChIInChI=1S/C38H43N5O6/c1-3-42(39-27-28-19-20-34(44)35(25-28)48-2)37(46)30-15-12-16-31(26-30)40-36(45)21-24-49-38(47)43(41-22-10-5-11-23-41)33-18-9-8-17-32(33)29-13-6-4-7-14-29/h4,6-9,12-20,25-26,39,44H,3,5,10-11,21-24,27H2,1-2H3,(H,40,45)
InChIKeyAQOJRPMCDGEFNV-UHFFFAOYSA-N
XLogP6.61
TPSA123.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.79
LogP ≤ 56.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[1-[3-[3-[2-[(4-hydroxy-3-methoxyphenyl)methylamino]ethylcarbamoyl]anilino]-3-oxopropyl]piperidin-4-yl] N-[3-phenyl-2-(2-phenylphenyl)phenyl]carbamate
CID 140544552
2-[methyl-[3-[4-(methylaminomethyl)phenyl]propanoyl]amino]ethyl N-(2-phenylphenyl)-N-piperidin-1-ylcarbamate
CID 173143042
3-[(4-hydroxy-3-methoxyphenyl)methylamino]benzoic acid
CID 43217223
[1-[2-[[2-[3-[[(3,4-dihydroxyphenyl)methylamino]-ethylcarbamoyl]phenyl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 68587246
2-[[2-[3-[2-(furan-2-ylmethylamino)ethylcarbamoyl]phenyl]-2-oxoethyl]amino]ethyl N-(2-phenylphenyl)-N-piperidin-1-ylcarbamate
CID 173164596
2-(4-hydroxy-3-methoxyphenyl)-N-[3-[(Z)-2-phenylethenyl]phenyl]acetamide
CID 58679871
N-[(4-hydroxy-3-methoxyphenyl)methyl]azocane-1-carboxamide
CID 121497136
3-(N-methyl-2-phenylanilino)-N-(3,4,5-trimethoxyphenyl)propanamide
CID 56525852
2-[3-[(4-hydroxy-3-methoxyphenyl)methylcarbamoyl]anilino]acetic acid
CID 46999868
N-[3-(2-cyclohexylethyl)phenyl]-2-(4-hydroxy-3-methoxyphenyl)acetamide
CID 22019671
N,N-diethyl-3-[3-(4-methoxyphenyl)propanoylamino]benzamide
CID 31287562
[1-[2-[[1-[3-[ethyl-[(4-methoxyphenyl)methylamino]carbamoyl]phenyl]-1-oxopropan-2-yl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 66776015

Frequently Asked Questions

What is the IUPAC name of [3-[3-[ethyl-[(4-hydroxy-3-methoxyphenyl)methylamino]carbamoyl]anilino]-3-oxopropyl] N-(2-phenylphenyl)-N-piperidin-1-ylcarbamate?
The IUPAC name of [3-[3-[ethyl-[(4-hydroxy-3-methoxyphenyl)methylamino]carbamoyl]anilino]-3-oxopropyl] N-(2-phenylphenyl)-N-piperidin-1-ylcarbamate (CID 173185663) is [3-[3-[ethyl-[(4-hydroxy-3-methoxyphenyl)methylamino]carbamoyl]anilino]-3-oxopropyl] N-(2-phenylphenyl)-N-piperidin-1-ylcarbamate.
What is the SMILES notation for [3-[3-[ethyl-[(4-hydroxy-3-methoxyphenyl)methylamino]carbamoyl]anilino]-3-oxopropyl] N-(2-phenylphenyl)-N-piperidin-1-ylcarbamate?
The canonical SMILES for [3-[3-[ethyl-[(4-hydroxy-3-methoxyphenyl)methylamino]carbamoyl]anilino]-3-oxopropyl] N-(2-phenylphenyl)-N-piperidin-1-ylcarbamate is CCN(NCc1ccc(O)c(OC)c1)C(=O)c1cccc(NC(=O)CCOC(=O)N(c2ccccc2-c2ccccc2)N2CCCCC2)c1.
What is the InChIKey of [3-[3-[ethyl-[(4-hydroxy-3-methoxyphenyl)methylamino]carbamoyl]anilino]-3-oxopropyl] N-(2-phenylphenyl)-N-piperidin-1-ylcarbamate?
The InChIKey is AQOJRPMCDGEFNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43N5O6/c1-3-42(39-27-28-19-20-34(44)35(25-28)48-2)37(46)30-15-12-16-31(26-30)40-36(45)21-24-49-38(47)43(41-22-10-5-11-23-41)33-18-9-8-17-32(33)29-13-6-4-7-14-29/h4,6-9,12-20,25-26,39,44H,3,5,10-11,21-24,27H2,1-2H3,(H,40,45).
What are the key properties of [3-[3-[ethyl-[(4-hydroxy-3-methoxyphenyl)methylamino]carbamoyl]anilino]-3-oxopropyl] N-(2-phenylphenyl)-N-piperidin-1-ylcarbamate?
[3-[3-[ethyl-[(4-hydroxy-3-methoxyphenyl)methylamino]carbamoyl]anilino]-3-oxopropyl] N-(2-phenylphenyl)-N-piperidin-1-ylcarbamate has a molecular weight of 665.79 g/mol, XLogP of 6.61, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-[ethyl-[(4-hydroxy-3-methoxyphenyl)methylamino]carbamoyl]anilino]-3-oxopropyl] N-(2-phenylphenyl)-N-piperidin-1-ylcarbamate is sourced from PubChem (CID 173185663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).