[1-[3-[[5-(4-formylanilino)-5-oxopentyl]-methylamino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylanilino)carbamate

C34H41N5O5 — CID 174814611

IUPAC[1-[3-[[5-(4-formylanilino)-5-oxopentyl]-methylamino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylanilino)carbamate
SMILESCN(CCCCC(=O)Nc1ccc(C=O)cc1)C(=O)CCN1CCC(OC(=O)NNc2ccccc2-c2ccccc2)CC1
InChIInChI=1S/C34H41N5O5/c1-38(21-8-7-13-32(41)35-28-16-14-26(25-40)15-17-28)33(42)20-24-39-22-18-29(19-23-39)44-34(43)37-36-31-12-6-5-11-30(31)27-9-3-2-4-10-27/h2-6,9-12,14-17,25,29,36H,7-8,13,18-24H2,1H3,(H,35,41)(H,37,43)
InChIKeySEUHNJGJICSKHR-UHFFFAOYSA-N
MW599.73 g/mol
LogP5.34
Rot. Bonds14

About [1-[3-[[5-(4-formylanilino)-5-oxopentyl]-methylamino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylanilino)carbamate

[1-[3-[[5-(4-formylanilino)-5-oxopentyl]-methylamino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylanilino)carbamate (PubChem CID 174814611) has the molecular formula C34H41N5O5 and a molecular weight of 599.73 g/mol. Its IUPAC name is [1-[3-[[5-(4-formylanilino)-5-oxopentyl]-methylamino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylanilino)carbamate.

Molecular Properties

Compound Name[1-[3-[[5-(4-formylanilino)-5-oxopentyl]-methylamino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylanilino)carbamate
PubChem CID174814611
Molecular FormulaC34H41N5O5
Molecular Weight599.73 g/mol
Exact Mass599.31
IUPAC Name[1-[3-[[5-(4-formylanilino)-5-oxopentyl]-methylamino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylanilino)carbamate
SMILESCN(CCCCC(=O)Nc1ccc(C=O)cc1)C(=O)CCN1CCC(OC(=O)NNc2ccccc2-c2ccccc2)CC1
InChIInChI=1S/C34H41N5O5/c1-38(21-8-7-13-32(41)35-28-16-14-26(25-40)15-17-28)33(42)20-24-39-22-18-29(19-23-39)44-34(43)37-36-31-12-6-5-11-30(31)27-9-3-2-4-10-27/h2-6,9-12,14-17,25,29,36H,7-8,13,18-24H2,1H3,(H,35,41)(H,37,43)
InChIKeySEUHNJGJICSKHR-UHFFFAOYSA-N
XLogP5.34
TPSA120.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.73
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

bis((Z)-but-2-ene);[1-[3-[[5-(4-formylanilino)-5-oxopentyl]-methylamino]-3-oxopropyl]piperidin-4-yl] N-(5-phenyl-1,3-thiazol-4-yl)carbamate
CID 145343448
4-[3-[4-[1-[3-[[4-(4-formylanilino)-4-oxobutyl]-methylamino]-3-oxopropyl]piperidin-4-yl]oxypiperidin-1-yl]propanoyl-methylamino]-N-(4-formylphenyl)butanamide
CID 142765397
[1-[3-[[5-[4-(hydroxymethyl)-2,5-dimethylanilino]-5-oxopentyl]-methylamino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 66770430
5-[methyl-[3-[4-[(2-phenylanilino)carbamoyloxy]piperidin-1-yl]prop-1-enyl]amino]pentanoic acid
CID 151474119
[1-[2-[6-aminohexanoyl(methyl)amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;dihydrochloride
CID 66671725
[1-[3-[[5-[4-[[[2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]methyl]anilino]-5-oxopentyl]-methylamino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 145184946
[1-[7-[ethyl(methyl)amino]heptyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 20624927
[1-[3-[[5-[4-(1,3-dioxolan-2-yl)anilino]-5-oxopentyl]-methylamino]-3-oxopropyl]piperidin-4-yl] N-(5-phenyl-1,3-thiazol-4-yl)carbamate
CID 130196551
2-methyl-4-[[6-[methyl-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]amino]-6-oxohexyl]amino]benzoic acid
CID 66671528
[1-[3-oxo-3-[4-[(sulfonylamino)methyl]anilino]propyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 87136699
4-[4-[[6-[methyl-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]amino]-6-oxohexyl]amino]benzoyl]piperazine-1-carboxylic acid
CID 66671692
[1-[2-[6-[4-[cyclopropyl-[3-(methylamino)propyl]carbamoyl]anilino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 66671473

Frequently Asked Questions

What is the IUPAC name of [1-[3-[[5-(4-formylanilino)-5-oxopentyl]-methylamino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylanilino)carbamate?
The IUPAC name of [1-[3-[[5-(4-formylanilino)-5-oxopentyl]-methylamino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylanilino)carbamate (CID 174814611) is [1-[3-[[5-(4-formylanilino)-5-oxopentyl]-methylamino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylanilino)carbamate.
What is the SMILES notation for [1-[3-[[5-(4-formylanilino)-5-oxopentyl]-methylamino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylanilino)carbamate?
The canonical SMILES for [1-[3-[[5-(4-formylanilino)-5-oxopentyl]-methylamino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylanilino)carbamate is CN(CCCCC(=O)Nc1ccc(C=O)cc1)C(=O)CCN1CCC(OC(=O)NNc2ccccc2-c2ccccc2)CC1.
What is the InChIKey of [1-[3-[[5-(4-formylanilino)-5-oxopentyl]-methylamino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylanilino)carbamate?
The InChIKey is SEUHNJGJICSKHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N5O5/c1-38(21-8-7-13-32(41)35-28-16-14-26(25-40)15-17-28)33(42)20-24-39-22-18-29(19-23-39)44-34(43)37-36-31-12-6-5-11-30(31)27-9-3-2-4-10-27/h2-6,9-12,14-17,25,29,36H,7-8,13,18-24H2,1H3,(H,35,41)(H,37,43).
What are the key properties of [1-[3-[[5-(4-formylanilino)-5-oxopentyl]-methylamino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylanilino)carbamate?
[1-[3-[[5-(4-formylanilino)-5-oxopentyl]-methylamino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylanilino)carbamate has a molecular weight of 599.73 g/mol, XLogP of 5.34, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-[[5-(4-formylanilino)-5-oxopentyl]-methylamino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylanilino)carbamate is sourced from PubChem (CID 174814611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).