2,2-dimethyl-N-[6-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]propanamide

C23H32N4O — CID 46053898

IUPAC2,2-dimethyl-N-[6-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]propanamide
SMILESCc1ccc(CN2CCCN(c3ccc(NC(=O)C(C)(C)C)cn3)CC2)cc1
InChIInChI=1S/C23H32N4O/c1-18-6-8-19(9-7-18)17-26-12-5-13-27(15-14-26)21-11-10-20(16-24-21)25-22(28)23(2,3)4/h6-11,16H,5,12-15,17H2,1-4H3,(H,25,28)
InChIKeyZOXDXRYDIMMKMV-UHFFFAOYSA-N
MW380.54 g/mol
LogP4.09
Rot. Bonds4

About 2,2-dimethyl-N-[6-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]propanamide

2,2-dimethyl-N-[6-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]propanamide (PubChem CID 46053898) has the molecular formula C23H32N4O and a molecular weight of 380.54 g/mol. Its IUPAC name is 2,2-dimethyl-N-[6-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]propanamide.

Molecular Properties

Compound Name2,2-dimethyl-N-[6-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]propanamide
PubChem CID46053898
Molecular FormulaC23H32N4O
Molecular Weight380.54 g/mol
Exact Mass380.26
IUPAC Name2,2-dimethyl-N-[6-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]propanamide
SMILESCc1ccc(CN2CCCN(c3ccc(NC(=O)C(C)(C)C)cn3)CC2)cc1
InChIInChI=1S/C23H32N4O/c1-18-6-8-19(9-7-18)17-26-12-5-13-27(15-14-26)21-11-10-20(16-24-21)25-22(28)23(2,3)4/h6-11,16H,5,12-15,17H2,1-4H3,(H,25,28)
InChIKeyZOXDXRYDIMMKMV-UHFFFAOYSA-N
XLogP4.09
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.54
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[6-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2,2-dimethylpropanamide
CID 46053907
N-[6-(azepan-1-yl)-3-pyridinyl]-2,2-dimethylpropanamide
CID 113015875
N-[6-[4-(furan-3-ylmethyl)-1,4-diazepan-1-yl]-3-pyridinyl]-4-methylbenzamide
CID 42857549
3-methyl-N-[6-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-3-pyridinyl]benzamide
CID 46157259
2,4-difluoro-N-[6-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-3-pyridinyl]benzamide
CID 42850153
3-chloro-2,2-dimethyl-N-(6-pyrrolidin-1-yl-3-pyridinyl)propanamide
CID 63679043
N-[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]-2-(4-methylphenyl)acetamide
CID 113011060
2,2-dimethyl-N-(6-morpholin-4-yl-3-pyridinyl)propanamide
CID 11391397
N-[6-(4-benzyl-1,4-diazepan-1-yl)-3-pyridinyl]-2-phenoxyacetamide
CID 46054009
(2R)-N-[6-(4-benzyl-1,4-diazepan-1-yl)-3-pyridinyl]-2-phenylbutanamide
CID 92987360
N-[6-(4-benzyl-1,4-diazepan-1-yl)-3-pyridinyl]-2-fluorobenzamide
CID 46053831
N-[6-[4-[(4-nitrophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]cyclopentanecarboxamide
CID 42857574

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[6-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]propanamide?
The IUPAC name of 2,2-dimethyl-N-[6-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]propanamide (CID 46053898) is 2,2-dimethyl-N-[6-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]propanamide.
What is the SMILES notation for 2,2-dimethyl-N-[6-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]propanamide?
The canonical SMILES for 2,2-dimethyl-N-[6-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]propanamide is Cc1ccc(CN2CCCN(c3ccc(NC(=O)C(C)(C)C)cn3)CC2)cc1.
What is the InChIKey of 2,2-dimethyl-N-[6-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]propanamide?
The InChIKey is ZOXDXRYDIMMKMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O/c1-18-6-8-19(9-7-18)17-26-12-5-13-27(15-14-26)21-11-10-20(16-24-21)25-22(28)23(2,3)4/h6-11,16H,5,12-15,17H2,1-4H3,(H,25,28).
What are the key properties of 2,2-dimethyl-N-[6-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]propanamide?
2,2-dimethyl-N-[6-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]propanamide has a molecular weight of 380.54 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[6-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]propanamide is sourced from PubChem (CID 46053898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).