benzyl N-[4-[1-(3-benzamidophenyl)ethylamino]-4-oxobutyl]carbamate

C27H29N3O4 — CID 55837379

IUPACbenzyl N-[4-[1-(3-benzamidophenyl)ethylamino]-4-oxobutyl]carbamate
SMILESCC(NC(=O)CCCNC(=O)OCc1ccccc1)c1cccc(NC(=O)c2ccccc2)c1
InChIInChI=1S/C27H29N3O4/c1-20(23-14-8-15-24(18-23)30-26(32)22-12-6-3-7-13-22)29-25(31)16-9-17-28-27(33)34-19-21-10-4-2-5-11-21/h2-8,10-15,18,20H,9,16-17,19H2,1H3,(H,28,33)(H,29,31)(H,30,32)
InChIKeyGCXRXHFPBOQZEO-UHFFFAOYSA-N
MW459.55 g/mol
LogP4.82
Rot. Bonds10

About benzyl N-[4-[1-(3-benzamidophenyl)ethylamino]-4-oxobutyl]carbamate

benzyl N-[4-[1-(3-benzamidophenyl)ethylamino]-4-oxobutyl]carbamate (PubChem CID 55837379) has the molecular formula C27H29N3O4 and a molecular weight of 459.55 g/mol. Its IUPAC name is benzyl N-[4-[1-(3-benzamidophenyl)ethylamino]-4-oxobutyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-[1-(3-benzamidophenyl)ethylamino]-4-oxobutyl]carbamate
PubChem CID55837379
Molecular FormulaC27H29N3O4
Molecular Weight459.55 g/mol
Exact Mass459.22
IUPAC Namebenzyl N-[4-[1-(3-benzamidophenyl)ethylamino]-4-oxobutyl]carbamate
SMILESCC(NC(=O)CCCNC(=O)OCc1ccccc1)c1cccc(NC(=O)c2ccccc2)c1
InChIInChI=1S/C27H29N3O4/c1-20(23-14-8-15-24(18-23)30-26(32)22-12-6-3-7-13-22)29-25(31)16-9-17-28-27(33)34-19-21-10-4-2-5-11-21/h2-8,10-15,18,20H,9,16-17,19H2,1H3,(H,28,33)(H,29,31)(H,30,32)
InChIKeyGCXRXHFPBOQZEO-UHFFFAOYSA-N
XLogP4.82
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[4-[1-(3-benzamidophenyl)ethylamino]-4-oxobutyl]-4-chlorobenzamide
CID 46464874
N-[3-[(1S)-1-[[2-[(2-phenylacetyl)amino]acetyl]amino]ethyl]phenyl]benzamide
CID 51725330
benzyl N-[(2S)-1-(3-benzamidoanilino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 55939827
N-[3-[1-(3-thiophen-3-ylpropanoylamino)ethyl]phenyl]benzamide
CID 46465115
benzyl N-[4-(1-hydroxypropan-2-ylamino)-4-oxobutyl]carbamate
CID 78896816
N-[3-[1-(3-benzamidophenyl)ethylamino]-3-oxopropyl]thiophene-2-carboxamide
CID 55693558
benzyl N-[4-oxo-4-[[phenyl(pyridin-4-yl)methyl]amino]butyl]carbamate
CID 44765105
benzyl N-[(1R)-2-(butylamino)-1-[3-[(2-chloroacetyl)amino]phenyl]-2-oxoethyl]carbamate
CID 141350707
N-[4-oxo-4-[1-[3-(trifluoromethyl)phenyl]ethylamino]butyl]benzamide
CID 51181257
N-[2-[1-(3-benzamidophenyl)ethylamino]-2-oxoethyl]-2-chlorobenzamide
CID 46456768
N-[2-[1-(3-benzamidophenyl)ethylamino]-2-oxoethyl]-3-fluorobenzamide
CID 47035362
N-[3-[1-[(2-cyclohexylacetyl)amino]ethyl]phenyl]benzamide
CID 46456437

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[1-(3-benzamidophenyl)ethylamino]-4-oxobutyl]carbamate?
The IUPAC name of benzyl N-[4-[1-(3-benzamidophenyl)ethylamino]-4-oxobutyl]carbamate (CID 55837379) is benzyl N-[4-[1-(3-benzamidophenyl)ethylamino]-4-oxobutyl]carbamate.
What is the SMILES notation for benzyl N-[4-[1-(3-benzamidophenyl)ethylamino]-4-oxobutyl]carbamate?
The canonical SMILES for benzyl N-[4-[1-(3-benzamidophenyl)ethylamino]-4-oxobutyl]carbamate is CC(NC(=O)CCCNC(=O)OCc1ccccc1)c1cccc(NC(=O)c2ccccc2)c1.
What is the InChIKey of benzyl N-[4-[1-(3-benzamidophenyl)ethylamino]-4-oxobutyl]carbamate?
The InChIKey is GCXRXHFPBOQZEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O4/c1-20(23-14-8-15-24(18-23)30-26(32)22-12-6-3-7-13-22)29-25(31)16-9-17-28-27(33)34-19-21-10-4-2-5-11-21/h2-8,10-15,18,20H,9,16-17,19H2,1H3,(H,28,33)(H,29,31)(H,30,32).
What are the key properties of benzyl N-[4-[1-(3-benzamidophenyl)ethylamino]-4-oxobutyl]carbamate?
benzyl N-[4-[1-(3-benzamidophenyl)ethylamino]-4-oxobutyl]carbamate has a molecular weight of 459.55 g/mol, XLogP of 4.82, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-[1-(3-benzamidophenyl)ethylamino]-4-oxobutyl]carbamate is sourced from PubChem (CID 55837379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).