N-[3-[[2-(2-phenylmethoxyanilino)acetyl]amino]phenyl]hexanamide

C27H31N3O3 — CID 54828090

IUPACN-[3-[[2-(2-phenylmethoxyanilino)acetyl]amino]phenyl]hexanamide
SMILESCCCCCC(=O)Nc1cccc(NC(=O)CNc2ccccc2OCc2ccccc2)c1
InChIInChI=1S/C27H31N3O3/c1-2-3-5-17-26(31)29-22-13-10-14-23(18-22)30-27(32)19-28-24-15-8-9-16-25(24)33-20-21-11-6-4-7-12-21/h4,6-16,18,28H,2-3,5,17,19-20H2,1H3,(H,29,31)(H,30,32)
InChIKeyIPXMPHNJCPFVQL-UHFFFAOYSA-N
MW445.56 g/mol
LogP5.84
Rot. Bonds12

About N-[3-[[2-(2-phenylmethoxyanilino)acetyl]amino]phenyl]hexanamide

N-[3-[[2-(2-phenylmethoxyanilino)acetyl]amino]phenyl]hexanamide (PubChem CID 54828090) has the molecular formula C27H31N3O3 and a molecular weight of 445.56 g/mol. Its IUPAC name is N-[3-[[2-(2-phenylmethoxyanilino)acetyl]amino]phenyl]hexanamide.

Molecular Properties

Compound NameN-[3-[[2-(2-phenylmethoxyanilino)acetyl]amino]phenyl]hexanamide
PubChem CID54828090
Molecular FormulaC27H31N3O3
Molecular Weight445.56 g/mol
Exact Mass445.24
IUPAC NameN-[3-[[2-(2-phenylmethoxyanilino)acetyl]amino]phenyl]hexanamide
SMILESCCCCCC(=O)Nc1cccc(NC(=O)CNc2ccccc2OCc2ccccc2)c1
InChIInChI=1S/C27H31N3O3/c1-2-3-5-17-26(31)29-22-13-10-14-23(18-22)30-27(32)19-28-24-15-8-9-16-25(24)33-20-21-11-6-4-7-12-21/h4,6-16,18,28H,2-3,5,17,19-20H2,1H3,(H,29,31)(H,30,32)
InChIKeyIPXMPHNJCPFVQL-UHFFFAOYSA-N
XLogP5.84
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.56
LogP ≤ 55.84
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-[3-[[2-(2-ethoxyanilino)acetyl]amino]phenyl]hexanamide
CID 54817487
N-(3-heptoxyphenyl)-2-(2-phenylmethoxyanilino)acetamide
CID 54828053
N-(3-methoxyphenyl)-2-(2-phenylmethoxyanilino)acetamide
CID 54827854
2-(3-hexoxyanilino)-N-(2-phenylmethoxyphenyl)acetamide
CID 54823573
2-(3-acetamidoanilino)-N-(2-phenylmethoxyphenyl)acetamide
CID 54831747
N-[3-[[2-(2-butoxyanilino)acetyl]amino]phenyl]propanamide
CID 54828042
N-(3-acetamidophenyl)-2-(2-butoxyanilino)acetamide
CID 54828105
2-(2-butoxyanilino)-N-(4-phenylmethoxyphenyl)acetamide
CID 54827744
3-phenyl-N-[3-[[2-[2-(3-phenylpropoxy)anilino]acetyl]amino]phenyl]propanamide
CID 54826779
N-(3-hexoxyphenyl)-2-[2-(3-phenylpropoxy)anilino]acetamide
CID 54827137
3-[[2-(2-phenylmethoxyanilino)acetyl]amino]-N-propan-2-ylbenzamide
CID 54827989
2,2-dimethyl-N-[3-[[2-oxo-2-(2-phenylmethoxyanilino)ethyl]amino]phenyl]propanamide
CID 54835482

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-(2-phenylmethoxyanilino)acetyl]amino]phenyl]hexanamide?
The IUPAC name of N-[3-[[2-(2-phenylmethoxyanilino)acetyl]amino]phenyl]hexanamide (CID 54828090) is N-[3-[[2-(2-phenylmethoxyanilino)acetyl]amino]phenyl]hexanamide.
What is the SMILES notation for N-[3-[[2-(2-phenylmethoxyanilino)acetyl]amino]phenyl]hexanamide?
The canonical SMILES for N-[3-[[2-(2-phenylmethoxyanilino)acetyl]amino]phenyl]hexanamide is CCCCCC(=O)Nc1cccc(NC(=O)CNc2ccccc2OCc2ccccc2)c1.
What is the InChIKey of N-[3-[[2-(2-phenylmethoxyanilino)acetyl]amino]phenyl]hexanamide?
The InChIKey is IPXMPHNJCPFVQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O3/c1-2-3-5-17-26(31)29-22-13-10-14-23(18-22)30-27(32)19-28-24-15-8-9-16-25(24)33-20-21-11-6-4-7-12-21/h4,6-16,18,28H,2-3,5,17,19-20H2,1H3,(H,29,31)(H,30,32).
What are the key properties of N-[3-[[2-(2-phenylmethoxyanilino)acetyl]amino]phenyl]hexanamide?
N-[3-[[2-(2-phenylmethoxyanilino)acetyl]amino]phenyl]hexanamide has a molecular weight of 445.56 g/mol, XLogP of 5.84, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-(2-phenylmethoxyanilino)acetyl]amino]phenyl]hexanamide is sourced from PubChem (CID 54828090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).