N-methyl-N-[(2-methylphenyl)methyl]-2-(4-phenyl-1,4-diazepan-1-yl)propanamide

C23H31N3O — CID 112843115

IUPACN-methyl-N-[(2-methylphenyl)methyl]-2-(4-phenyl-1,4-diazepan-1-yl)propanamide
SMILESCc1ccccc1CN(C)C(=O)C(C)N1CCCN(c2ccccc2)CC1
InChIInChI=1S/C23H31N3O/c1-19-10-7-8-11-21(19)18-24(3)23(27)20(2)25-14-9-15-26(17-16-25)22-12-5-4-6-13-22/h4-8,10-13,20H,9,14-18H2,1-3H3
InChIKeyFQGZBSYRXLCWHC-UHFFFAOYSA-N
MW365.52 g/mol
LogP3.55
Rot. Bonds5

About N-methyl-N-[(2-methylphenyl)methyl]-2-(4-phenyl-1,4-diazepan-1-yl)propanamide

N-methyl-N-[(2-methylphenyl)methyl]-2-(4-phenyl-1,4-diazepan-1-yl)propanamide (PubChem CID 112843115) has the molecular formula C23H31N3O and a molecular weight of 365.52 g/mol. Its IUPAC name is N-methyl-N-[(2-methylphenyl)methyl]-2-(4-phenyl-1,4-diazepan-1-yl)propanamide.

Molecular Properties

Compound NameN-methyl-N-[(2-methylphenyl)methyl]-2-(4-phenyl-1,4-diazepan-1-yl)propanamide
PubChem CID112843115
Molecular FormulaC23H31N3O
Molecular Weight365.52 g/mol
Exact Mass365.25
IUPAC NameN-methyl-N-[(2-methylphenyl)methyl]-2-(4-phenyl-1,4-diazepan-1-yl)propanamide
SMILESCc1ccccc1CN(C)C(=O)C(C)N1CCCN(c2ccccc2)CC1
InChIInChI=1S/C23H31N3O/c1-19-10-7-8-11-21(19)18-24(3)23(27)20(2)25-14-9-15-26(17-16-25)22-12-5-4-6-13-22/h4-8,10-13,20H,9,14-18H2,1-3H3
InChIKeyFQGZBSYRXLCWHC-UHFFFAOYSA-N
XLogP3.55
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.52
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-N-methyl-2-(4-phenylpiperazin-1-yl)propanamide
CID 42858943
N-methyl-N-[(2-methylphenyl)methyl]-2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]propanamide
CID 112811168
N-benzyl-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-methylpropanamide
CID 46056009
2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide
CID 87015655
2-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-methyl-N-[(2-methylphenyl)methyl]propanamide
CID 111543826
2-(2,3-dihydroindol-1-yl)-N-methyl-N-[(2-methylphenyl)methyl]propanamide
CID 112810869
1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine
CID 111287561
N-[(3-fluorophenyl)methyl]-N-methyl-2-[4-(3-methylphenyl)piperazin-1-yl]propanamide
CID 46662860
(2R)-2-amino-N,3-dimethyl-N-[(2-methylphenyl)methyl]butanamide
CID 79011463
N-methyl-N-[(2-methylphenyl)methyl]-2-phenoxypropanamide
CID 134028542
(2R)-N-[2-(2-ethylanilino)-2-oxoethyl]-N-methyl-2-[4-(3-methylphenyl)piperazin-1-yl]propanamide
CID 25360218
(2R)-1,2-bis(4-phenylpiperazin-1-yl)propan-1-one
CID 9250288

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(2-methylphenyl)methyl]-2-(4-phenyl-1,4-diazepan-1-yl)propanamide?
The IUPAC name of N-methyl-N-[(2-methylphenyl)methyl]-2-(4-phenyl-1,4-diazepan-1-yl)propanamide (CID 112843115) is N-methyl-N-[(2-methylphenyl)methyl]-2-(4-phenyl-1,4-diazepan-1-yl)propanamide.
What is the SMILES notation for N-methyl-N-[(2-methylphenyl)methyl]-2-(4-phenyl-1,4-diazepan-1-yl)propanamide?
The canonical SMILES for N-methyl-N-[(2-methylphenyl)methyl]-2-(4-phenyl-1,4-diazepan-1-yl)propanamide is Cc1ccccc1CN(C)C(=O)C(C)N1CCCN(c2ccccc2)CC1.
What is the InChIKey of N-methyl-N-[(2-methylphenyl)methyl]-2-(4-phenyl-1,4-diazepan-1-yl)propanamide?
The InChIKey is FQGZBSYRXLCWHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O/c1-19-10-7-8-11-21(19)18-24(3)23(27)20(2)25-14-9-15-26(17-16-25)22-12-5-4-6-13-22/h4-8,10-13,20H,9,14-18H2,1-3H3.
What are the key properties of N-methyl-N-[(2-methylphenyl)methyl]-2-(4-phenyl-1,4-diazepan-1-yl)propanamide?
N-methyl-N-[(2-methylphenyl)methyl]-2-(4-phenyl-1,4-diazepan-1-yl)propanamide has a molecular weight of 365.52 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(2-methylphenyl)methyl]-2-(4-phenyl-1,4-diazepan-1-yl)propanamide is sourced from PubChem (CID 112843115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).