N-(3-chloro-4-methylphenyl)-N'-[3-(dimethylamino)propyl]-3-phenylpentanediamide

C23H30ClN3O2 — CID 142061710

IUPACN-(3-chloro-4-methylphenyl)-N'-[3-(dimethylamino)propyl]-3-phenylpentanediamide
SMILESCc1ccc(NC(=O)CC(CC(=O)NCCCN(C)C)c2ccccc2)cc1Cl
InChIInChI=1S/C23H30ClN3O2/c1-17-10-11-20(16-21(17)24)26-23(29)15-19(18-8-5-4-6-9-18)14-22(28)25-12-7-13-27(2)3/h4-6,8-11,16,19H,7,12-15H2,1-3H3,(H,25,28)(H,26,29)
InChIKeyPVDZFCKRKXKHOQ-UHFFFAOYSA-N
MW415.97 g/mol
LogP4.22
Rot. Bonds10

About N-(3-chloro-4-methylphenyl)-N'-[3-(dimethylamino)propyl]-3-phenylpentanediamide

N-(3-chloro-4-methylphenyl)-N'-[3-(dimethylamino)propyl]-3-phenylpentanediamide (PubChem CID 142061710) has the molecular formula C23H30ClN3O2 and a molecular weight of 415.97 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-N'-[3-(dimethylamino)propyl]-3-phenylpentanediamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-N'-[3-(dimethylamino)propyl]-3-phenylpentanediamide
PubChem CID142061710
Molecular FormulaC23H30ClN3O2
Molecular Weight415.97 g/mol
Exact Mass415.20
IUPAC NameN-(3-chloro-4-methylphenyl)-N'-[3-(dimethylamino)propyl]-3-phenylpentanediamide
SMILESCc1ccc(NC(=O)CC(CC(=O)NCCCN(C)C)c2ccccc2)cc1Cl
InChIInChI=1S/C23H30ClN3O2/c1-17-10-11-20(16-21(17)24)26-23(29)15-19(18-8-5-4-6-9-18)14-22(28)25-12-7-13-27(2)3/h4-6,8-11,16,19H,7,12-15H2,1-3H3,(H,25,28)(H,26,29)
InChIKeyPVDZFCKRKXKHOQ-UHFFFAOYSA-N
XLogP4.22
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.97
LogP ≤ 54.22
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

5-(3-chloro-4-methylanilino)-5-oxo-3-phenylpentanoic acid
CID 2826171
N-(3-chloro-4-methylphenyl)-2-[3-(dimethylamino)propylamino]acetamide
CID 108995126
N'-(3-chloro-4-methylphenyl)-N-[3-(dimethylamino)propyl]oxamide
CID 7585404
(3R)-N-benzyl-N'-(3-chloro-4-methylphenyl)-3-methylpentanediamide
CID 7321085
(3R)-3-acetamido-N-(3-chloro-4-methylphenyl)-3-phenylpropanamide
CID 2665891
(3S)-3-(4-chlorophenyl)-N-[3-(dimethylamino)propyl]-4-pyrrol-1-ylbutanamide
CID 124880062
3-[benzyl(methyl)amino]-N-(3-chloro-4-methylphenyl)propanamide
CID 109020626
3-(3-chlorophenyl)-N-[3-(dimethylamino)propyl]butanamide
CID 110676592
N'-(3-chloro-4-methylphenyl)-N-[2-(dimethylamino)ethyl]oxamide
CID 7585401
(2R)-2-(benzylamino)-4-(3-chloro-4-methylanilino)-4-oxobutanoic acid
CID 6936442
5-(3-chloro-4-methylanilino)-N-[3-(dimethylamino)propyl]pyridine-2-carboxamide
CID 109186013
N,N'-bis(3-chloro-4-methylphenyl)decanediamide
CID 23010647

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-N'-[3-(dimethylamino)propyl]-3-phenylpentanediamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-N'-[3-(dimethylamino)propyl]-3-phenylpentanediamide (CID 142061710) is N-(3-chloro-4-methylphenyl)-N'-[3-(dimethylamino)propyl]-3-phenylpentanediamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-N'-[3-(dimethylamino)propyl]-3-phenylpentanediamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-N'-[3-(dimethylamino)propyl]-3-phenylpentanediamide is Cc1ccc(NC(=O)CC(CC(=O)NCCCN(C)C)c2ccccc2)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-N'-[3-(dimethylamino)propyl]-3-phenylpentanediamide?
The InChIKey is PVDZFCKRKXKHOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN3O2/c1-17-10-11-20(16-21(17)24)26-23(29)15-19(18-8-5-4-6-9-18)14-22(28)25-12-7-13-27(2)3/h4-6,8-11,16,19H,7,12-15H2,1-3H3,(H,25,28)(H,26,29).
What are the key properties of N-(3-chloro-4-methylphenyl)-N'-[3-(dimethylamino)propyl]-3-phenylpentanediamide?
N-(3-chloro-4-methylphenyl)-N'-[3-(dimethylamino)propyl]-3-phenylpentanediamide has a molecular weight of 415.97 g/mol, XLogP of 4.22, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-N'-[3-(dimethylamino)propyl]-3-phenylpentanediamide is sourced from PubChem (CID 142061710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).