N-[3-[N-[(3-methylphenyl)carbamoyl]-4-phenoxyanilino]propyl]heptanamide

C30H37N3O3 — CID 42705829

IUPACN-[3-[N-[(3-methylphenyl)carbamoyl]-4-phenoxyanilino]propyl]heptanamide
SMILESCCCCCCC(=O)NCCCN(C(=O)Nc1cccc(C)c1)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C30H37N3O3/c1-3-4-5-9-16-29(34)31-21-11-22-33(30(35)32-25-13-10-12-24(2)23-25)26-17-19-28(20-18-26)36-27-14-7-6-8-15-27/h6-8,10,12-15,17-20,23H,3-5,9,11,16,21-22H2,1-2H3,(H,31,34)(H,32,35)
InChIKeyBNLBMNNDVXWVLM-UHFFFAOYSA-N
MW487.64 g/mol
LogP7.30
Rot. Bonds13

About N-[3-[N-[(3-methylphenyl)carbamoyl]-4-phenoxyanilino]propyl]heptanamide

N-[3-[N-[(3-methylphenyl)carbamoyl]-4-phenoxyanilino]propyl]heptanamide (PubChem CID 42705829) has the molecular formula C30H37N3O3 and a molecular weight of 487.64 g/mol. Its IUPAC name is N-[3-[N-[(3-methylphenyl)carbamoyl]-4-phenoxyanilino]propyl]heptanamide.

Molecular Properties

Compound NameN-[3-[N-[(3-methylphenyl)carbamoyl]-4-phenoxyanilino]propyl]heptanamide
PubChem CID42705829
Molecular FormulaC30H37N3O3
Molecular Weight487.64 g/mol
Exact Mass487.28
IUPAC NameN-[3-[N-[(3-methylphenyl)carbamoyl]-4-phenoxyanilino]propyl]heptanamide
SMILESCCCCCCC(=O)NCCCN(C(=O)Nc1cccc(C)c1)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C30H37N3O3/c1-3-4-5-9-16-29(34)31-21-11-22-33(30(35)32-25-13-10-12-24(2)23-25)26-17-19-28(20-18-26)36-27-14-7-6-8-15-27/h6-8,10,12-15,17-20,23H,3-5,9,11,16,21-22H2,1-2H3,(H,31,34)(H,32,35)
InChIKeyBNLBMNNDVXWVLM-UHFFFAOYSA-N
XLogP7.30
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.64
LogP ≤ 57.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[4-fluoro-N-[(3-methylphenyl)carbamoyl]anilino]propyl]hexanamide
CID 42705328
N-[3-(dodecanoylamino)propyl]-N-(4-phenoxyphenyl)furan-2-carboxamide
CID 42726465
N-[3-[4-fluoro-N-[(4-methylphenyl)carbamoyl]anilino]propyl]heptanamide
CID 42726462
N-[2-[4-fluoro-N-(phenylcarbamoyl)anilino]ethyl]decanamide
CID 42705463
3-(3-methylphenyl)-1-[2-(naphthalen-1-ylcarbamoylamino)ethyl]-1-(4-phenoxyphenyl)urea
CID 42726273
N-[2-[N-[(2-fluorophenyl)carbamoyl]-4-phenoxyanilino]ethyl]pentanamide
CID 42726504
N-[3-[N-[(4-methylphenyl)carbamoyl]-4-phenoxyanilino]propyl]-2-phenylbutanamide
CID 42704458
1-[3-[(3-methoxyphenyl)carbamoylamino]propyl]-3-(4-methylphenyl)-1-phenylurea
CID 42702260
3-(3-methylphenyl)-1-phenyl-1-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]propyl]urea
CID 3505137
3-(3-methylphenyl)-1-phenyl-1-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]propyl]urea
CID 3505139
3-(3-chlorophenyl)-1-[3-[(4-methylsulfanylphenyl)carbamoylamino]propyl]-1-(4-phenoxyphenyl)urea
CID 42705604
3-oxo-N-(3-phenoxyphenyl)dodecanamide
CID 71475050

Frequently Asked Questions

What is the IUPAC name of N-[3-[N-[(3-methylphenyl)carbamoyl]-4-phenoxyanilino]propyl]heptanamide?
The IUPAC name of N-[3-[N-[(3-methylphenyl)carbamoyl]-4-phenoxyanilino]propyl]heptanamide (CID 42705829) is N-[3-[N-[(3-methylphenyl)carbamoyl]-4-phenoxyanilino]propyl]heptanamide.
What is the SMILES notation for N-[3-[N-[(3-methylphenyl)carbamoyl]-4-phenoxyanilino]propyl]heptanamide?
The canonical SMILES for N-[3-[N-[(3-methylphenyl)carbamoyl]-4-phenoxyanilino]propyl]heptanamide is CCCCCCC(=O)NCCCN(C(=O)Nc1cccc(C)c1)c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of N-[3-[N-[(3-methylphenyl)carbamoyl]-4-phenoxyanilino]propyl]heptanamide?
The InChIKey is BNLBMNNDVXWVLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O3/c1-3-4-5-9-16-29(34)31-21-11-22-33(30(35)32-25-13-10-12-24(2)23-25)26-17-19-28(20-18-26)36-27-14-7-6-8-15-27/h6-8,10,12-15,17-20,23H,3-5,9,11,16,21-22H2,1-2H3,(H,31,34)(H,32,35).
What are the key properties of N-[3-[N-[(3-methylphenyl)carbamoyl]-4-phenoxyanilino]propyl]heptanamide?
N-[3-[N-[(3-methylphenyl)carbamoyl]-4-phenoxyanilino]propyl]heptanamide has a molecular weight of 487.64 g/mol, XLogP of 7.30, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[N-[(3-methylphenyl)carbamoyl]-4-phenoxyanilino]propyl]heptanamide is sourced from PubChem (CID 42705829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).