N-[(S)-(2,4-dimethylphenyl)-pyridin-3-ylmethyl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide

C22H30N4O — CID 95134605

IUPACN-[(S)-(2,4-dimethylphenyl)-pyridin-3-ylmethyl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide
SMILESCc1ccc([C@H](NC(=O)CN2CCCN(C)CC2)c2cccnc2)c(C)c1
InChIInChI=1S/C22H30N4O/c1-17-7-8-20(18(2)14-17)22(19-6-4-9-23-15-19)24-21(27)16-26-11-5-10-25(3)12-13-26/h4,6-9,14-15,22H,5,10-13,16H2,1-3H3,(H,24,27)/t22-/m1/s1
InChIKeyLTPHMJNNBYCLIP-JOCHJYFZSA-N
MW366.51 g/mol
LogP2.54
Rot. Bonds5

About N-[(S)-(2,4-dimethylphenyl)-pyridin-3-ylmethyl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide

N-[(S)-(2,4-dimethylphenyl)-pyridin-3-ylmethyl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide (PubChem CID 95134605) has the molecular formula C22H30N4O and a molecular weight of 366.51 g/mol. Its IUPAC name is N-[(S)-(2,4-dimethylphenyl)-pyridin-3-ylmethyl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide.

Molecular Properties

Compound NameN-[(S)-(2,4-dimethylphenyl)-pyridin-3-ylmethyl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide
PubChem CID95134605
Molecular FormulaC22H30N4O
Molecular Weight366.51 g/mol
Exact Mass366.24
IUPAC NameN-[(S)-(2,4-dimethylphenyl)-pyridin-3-ylmethyl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide
SMILESCc1ccc([C@H](NC(=O)CN2CCCN(C)CC2)c2cccnc2)c(C)c1
InChIInChI=1S/C22H30N4O/c1-17-7-8-20(18(2)14-17)22(19-6-4-9-23-15-19)24-21(27)16-26-11-5-10-25(3)12-13-26/h4,6-9,14-15,22H,5,10-13,16H2,1-3H3,(H,24,27)/t22-/m1/s1
InChIKeyLTPHMJNNBYCLIP-JOCHJYFZSA-N
XLogP2.54
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(S)-(2,4-dimethylphenyl)-pyridin-3-ylmethyl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(R)-(2,5-dimethylphenyl)-pyridin-3-ylmethyl]-2-pyrrolidin-1-ylacetamide
CID 124731636
N-[(S)-(2,4-dimethylphenyl)-pyridin-3-ylmethyl]-2-propan-2-yloxyacetamide
CID 125167436
N-[(S)-(2,5-dimethylphenyl)-pyridin-3-ylmethyl]-3-(2-oxopyrrolidin-1-yl)propanamide
CID 125159123
2-(4-methyl-1,4-diazepan-1-yl)-N-[1-(3-methyl-2-pyridinyl)propyl]acetamide
CID 91765215
N-[(S)-(4-methylphenyl)-pyridin-4-ylmethyl]-2-pyrrolidin-1-ylacetamide
CID 124751214
2-(4-methyl-1,4-diazepan-1-yl)-N-(3-pyridin-3-yl-1,7-naphthyridin-6-yl)acetamide
CID 138589967
(2S)-2-(2,4-dimethylphenyl)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]acetic acid
CID 97192195
2-(4-methyl-1,4-diazepan-1-yl)-N-(3-pyridin-3-ylpropyl)acetamide
CID 50969531
2-(1,4-diazepan-1-yl)-N-[(1R)-1-pyridin-3-ylethyl]acetamide
CID 81404554
N-[(2-methylphenyl)-pyridin-4-ylmethyl]-3-(4-methylpiperazin-1-yl)propanamide
CID 118789936
N-[(S)-(2,5-dimethylphenyl)-pyridin-3-ylmethyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 96573738
2-(4-methyl-1,4-diazepan-1-yl)-N-[(1S)-3-(2-methylimidazol-1-yl)-1-phenylpropyl]acetamide
CID 125160415

Frequently Asked Questions

What is the IUPAC name of N-[(S)-(2,4-dimethylphenyl)-pyridin-3-ylmethyl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide?
The IUPAC name of N-[(S)-(2,4-dimethylphenyl)-pyridin-3-ylmethyl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide (CID 95134605) is N-[(S)-(2,4-dimethylphenyl)-pyridin-3-ylmethyl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide.
What is the SMILES notation for N-[(S)-(2,4-dimethylphenyl)-pyridin-3-ylmethyl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide?
The canonical SMILES for N-[(S)-(2,4-dimethylphenyl)-pyridin-3-ylmethyl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide is Cc1ccc([C@H](NC(=O)CN2CCCN(C)CC2)c2cccnc2)c(C)c1.
What is the InChIKey of N-[(S)-(2,4-dimethylphenyl)-pyridin-3-ylmethyl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide?
The InChIKey is LTPHMJNNBYCLIP-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H30N4O/c1-17-7-8-20(18(2)14-17)22(19-6-4-9-23-15-19)24-21(27)16-26-11-5-10-25(3)12-13-26/h4,6-9,14-15,22H,5,10-13,16H2,1-3H3,(H,24,27)/t22-/m1/s1.
What are the key properties of N-[(S)-(2,4-dimethylphenyl)-pyridin-3-ylmethyl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide?
N-[(S)-(2,4-dimethylphenyl)-pyridin-3-ylmethyl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide has a molecular weight of 366.51 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-(2,4-dimethylphenyl)-pyridin-3-ylmethyl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide is sourced from PubChem (CID 95134605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).