N-[(3-aminophenyl)methyl]-N-(2-benzoylphenyl)-2-[(3-methylphenyl)carbamoylamino]acetamide

C30H28N4O3 — CID 18930664

IUPACN-[(3-aminophenyl)methyl]-N-(2-benzoylphenyl)-2-[(3-methylphenyl)carbamoylamino]acetamide
SMILESCc1cccc(NC(=O)NCC(=O)N(Cc2cccc(N)c2)c2ccccc2C(=O)c2ccccc2)c1
InChIInChI=1S/C30H28N4O3/c1-21-9-7-14-25(17-21)33-30(37)32-19-28(35)34(20-22-10-8-13-24(31)18-22)27-16-6-5-15-26(27)29(36)23-11-3-2-4-12-23/h2-18H,19-20,31H2,1H3,(H2,32,33,37)
InChIKeyDJYSUNYYEHNVHR-UHFFFAOYSA-N
MW492.58 g/mol
LogP5.16
Rot. Bonds8

About N-[(3-aminophenyl)methyl]-N-(2-benzoylphenyl)-2-[(3-methylphenyl)carbamoylamino]acetamide

N-[(3-aminophenyl)methyl]-N-(2-benzoylphenyl)-2-[(3-methylphenyl)carbamoylamino]acetamide (PubChem CID 18930664) has the molecular formula C30H28N4O3 and a molecular weight of 492.58 g/mol. Its IUPAC name is N-[(3-aminophenyl)methyl]-N-(2-benzoylphenyl)-2-[(3-methylphenyl)carbamoylamino]acetamide.

Molecular Properties

Compound NameN-[(3-aminophenyl)methyl]-N-(2-benzoylphenyl)-2-[(3-methylphenyl)carbamoylamino]acetamide
PubChem CID18930664
Molecular FormulaC30H28N4O3
Molecular Weight492.58 g/mol
Exact Mass492.22
IUPAC NameN-[(3-aminophenyl)methyl]-N-(2-benzoylphenyl)-2-[(3-methylphenyl)carbamoylamino]acetamide
SMILESCc1cccc(NC(=O)NCC(=O)N(Cc2cccc(N)c2)c2ccccc2C(=O)c2ccccc2)c1
InChIInChI=1S/C30H28N4O3/c1-21-9-7-14-25(17-21)33-30(37)32-19-28(35)34(20-22-10-8-13-24(31)18-22)27-16-6-5-15-26(27)29(36)23-11-3-2-4-12-23/h2-18H,19-20,31H2,1H3,(H2,32,33,37)
InChIKeyDJYSUNYYEHNVHR-UHFFFAOYSA-N
XLogP5.16
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.58
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-(2-benzoyl-N-[2-[(3-methylphenyl)carbamoylamino]acetyl]anilino)acetate
CID 18930576
N-(2-benzoylphenyl)-2-[(3-methylphenyl)carbamoylamino]-N-(2-oxo-2-pyrrolidin-1-ylethyl)acetamide
CID 11038380
ethyl 2-[[2-(N-methylanilino)-2-oxoethyl]-[2-[(3-methylphenyl)carbamoylamino]acetyl]amino]benzoate
CID 19002043
2-(N-[2-[(3-methylphenyl)carbamoylamino]acetyl]anilino)acetic acid
CID 18951141
N-[2-(benzylamino)-2-oxoethyl]-2-[(3-methylphenyl)carbamoylamino]-N-phenylacetamide
CID 14996884
N-[2-(3-methylanilino)-2-oxoethyl]-2-[(3-methylphenyl)carbamoylamino]-N-phenylacetamide
CID 14996931
2-[(3-methylphenyl)carbamoylamino]acetamide
CID 47122532
1-(3-aminophenyl)-3-[(3-methylphenyl)methyl]urea
CID 54944882
2-(N-[2-[(3-methylphenyl)carbamoylamino]acetyl]anilino)propanoic acid
CID 19754797
tert-butyl 2-(2-benzoyl-N-[2-[(4-chlorophenyl)carbamoylamino]acetyl]anilino)acetate
CID 18930619
N-[(3-aminophenyl)methyl]-N,3-dimethylbenzamide
CID 43457819
2-[2-[[2-(N-methylanilino)-2-oxoethyl]-[2-[(3-methylphenyl)carbamoylamino]acetyl]amino]phenyl]sulfanylacetic acid
CID 139763574

Frequently Asked Questions

What is the IUPAC name of N-[(3-aminophenyl)methyl]-N-(2-benzoylphenyl)-2-[(3-methylphenyl)carbamoylamino]acetamide?
The IUPAC name of N-[(3-aminophenyl)methyl]-N-(2-benzoylphenyl)-2-[(3-methylphenyl)carbamoylamino]acetamide (CID 18930664) is N-[(3-aminophenyl)methyl]-N-(2-benzoylphenyl)-2-[(3-methylphenyl)carbamoylamino]acetamide.
What is the SMILES notation for N-[(3-aminophenyl)methyl]-N-(2-benzoylphenyl)-2-[(3-methylphenyl)carbamoylamino]acetamide?
The canonical SMILES for N-[(3-aminophenyl)methyl]-N-(2-benzoylphenyl)-2-[(3-methylphenyl)carbamoylamino]acetamide is Cc1cccc(NC(=O)NCC(=O)N(Cc2cccc(N)c2)c2ccccc2C(=O)c2ccccc2)c1.
What is the InChIKey of N-[(3-aminophenyl)methyl]-N-(2-benzoylphenyl)-2-[(3-methylphenyl)carbamoylamino]acetamide?
The InChIKey is DJYSUNYYEHNVHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N4O3/c1-21-9-7-14-25(17-21)33-30(37)32-19-28(35)34(20-22-10-8-13-24(31)18-22)27-16-6-5-15-26(27)29(36)23-11-3-2-4-12-23/h2-18H,19-20,31H2,1H3,(H2,32,33,37).
What are the key properties of N-[(3-aminophenyl)methyl]-N-(2-benzoylphenyl)-2-[(3-methylphenyl)carbamoylamino]acetamide?
N-[(3-aminophenyl)methyl]-N-(2-benzoylphenyl)-2-[(3-methylphenyl)carbamoylamino]acetamide has a molecular weight of 492.58 g/mol, XLogP of 5.16, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-aminophenyl)methyl]-N-(2-benzoylphenyl)-2-[(3-methylphenyl)carbamoylamino]acetamide is sourced from PubChem (CID 18930664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).