N-[3-(N-methylanilino)propyl]-2-(propan-2-ylcarbamoylamino)benzamide

C21H28N4O2 — CID 46551983

IUPACN-[3-(N-methylanilino)propyl]-2-(propan-2-ylcarbamoylamino)benzamide
SMILESCC(C)NC(=O)Nc1ccccc1C(=O)NCCCN(C)c1ccccc1
InChIInChI=1S/C21H28N4O2/c1-16(2)23-21(27)24-19-13-8-7-12-18(19)20(26)22-14-9-15-25(3)17-10-5-4-6-11-17/h4-8,10-13,16H,9,14-15H2,1-3H3,(H,22,26)(H2,23,24,27)
InChIKeyMKTYCZYJZGGYAT-UHFFFAOYSA-N
MW368.48 g/mol
LogP3.47
Rot. Bonds8

About N-[3-(N-methylanilino)propyl]-2-(propan-2-ylcarbamoylamino)benzamide

N-[3-(N-methylanilino)propyl]-2-(propan-2-ylcarbamoylamino)benzamide (PubChem CID 46551983) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is N-[3-(N-methylanilino)propyl]-2-(propan-2-ylcarbamoylamino)benzamide.

Molecular Properties

Compound NameN-[3-(N-methylanilino)propyl]-2-(propan-2-ylcarbamoylamino)benzamide
PubChem CID46551983
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC NameN-[3-(N-methylanilino)propyl]-2-(propan-2-ylcarbamoylamino)benzamide
SMILESCC(C)NC(=O)Nc1ccccc1C(=O)NCCCN(C)c1ccccc1
InChIInChI=1S/C21H28N4O2/c1-16(2)23-21(27)24-19-13-8-7-12-18(19)20(26)22-14-9-15-25(3)17-10-5-4-6-11-17/h4-8,10-13,16H,9,14-15H2,1-3H3,(H,22,26)(H2,23,24,27)
InChIKeyMKTYCZYJZGGYAT-UHFFFAOYSA-N
XLogP3.47
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-2-(propan-2-ylcarbamoylamino)benzamide
CID 46585555
N-[3-(4-ethylpiperazin-1-yl)propyl]-2-(propan-2-ylcarbamoylamino)benzamide
CID 60553495
N-[3-(N-methylanilino)propyl]benzamide
CID 18110891
2-[3-(N-methylanilino)propylamino]-N-propan-2-ylpropanamide
CID 43089243
N-[3-[ethyl(methyl)amino]phenyl]-2-(propan-2-ylcarbamoylamino)benzamide
CID 47089076
2-chloro-N-[2-[3-(N-methylanilino)propylcarbamoyl]phenyl]-4-nitrobenzamide
CID 29239514
2-fluoro-N-[3-(N-methylanilino)propyl]pyridine-3-carboxamide
CID 107358352
2-(2-amino-2-oxoethyl)sulfanyl-N-[3-(N-methylanilino)propyl]benzamide
CID 37315858
N-[[4-(dimethylcarbamoyl)phenyl]methyl]-2-(propan-2-ylcarbamoylamino)benzamide
CID 134052140
N-[3-(N-methylanilino)propyl]-6-(propan-2-ylamino)pyridine-3-carboxamide
CID 44764046
2-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]benzoic acid
CID 106039159
1-[3-(N-methylanilino)propyl]-3-(2-pyrazol-1-ylphenyl)urea
CID 52626682

Frequently Asked Questions

What is the IUPAC name of N-[3-(N-methylanilino)propyl]-2-(propan-2-ylcarbamoylamino)benzamide?
The IUPAC name of N-[3-(N-methylanilino)propyl]-2-(propan-2-ylcarbamoylamino)benzamide (CID 46551983) is N-[3-(N-methylanilino)propyl]-2-(propan-2-ylcarbamoylamino)benzamide.
What is the SMILES notation for N-[3-(N-methylanilino)propyl]-2-(propan-2-ylcarbamoylamino)benzamide?
The canonical SMILES for N-[3-(N-methylanilino)propyl]-2-(propan-2-ylcarbamoylamino)benzamide is CC(C)NC(=O)Nc1ccccc1C(=O)NCCCN(C)c1ccccc1.
What is the InChIKey of N-[3-(N-methylanilino)propyl]-2-(propan-2-ylcarbamoylamino)benzamide?
The InChIKey is MKTYCZYJZGGYAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-16(2)23-21(27)24-19-13-8-7-12-18(19)20(26)22-14-9-15-25(3)17-10-5-4-6-11-17/h4-8,10-13,16H,9,14-15H2,1-3H3,(H,22,26)(H2,23,24,27).
What are the key properties of N-[3-(N-methylanilino)propyl]-2-(propan-2-ylcarbamoylamino)benzamide?
N-[3-(N-methylanilino)propyl]-2-(propan-2-ylcarbamoylamino)benzamide has a molecular weight of 368.48 g/mol, XLogP of 3.47, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(N-methylanilino)propyl]-2-(propan-2-ylcarbamoylamino)benzamide is sourced from PubChem (CID 46551983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).