2-[3-[[(1S)-3,3-dimethyl-1-pyridin-3-ylbutyl]carbamoylamino]phenyl]-N-methylacetamide

C21H28N4O2 — CID 126442574

IUPAC2-[3-[[(1S)-3,3-dimethyl-1-pyridin-3-ylbutyl]carbamoylamino]phenyl]-N-methylacetamide
SMILESCNC(=O)Cc1cccc(NC(=O)N[C@@H](CC(C)(C)C)c2cccnc2)c1
InChIInChI=1S/C21H28N4O2/c1-21(2,3)13-18(16-8-6-10-23-14-16)25-20(27)24-17-9-5-7-15(11-17)12-19(26)22-4/h5-11,14,18H,12-13H2,1-4H3,(H,22,26)(H2,24,25,27)/t18-/m0/s1
InChIKeyZSKBYQYNDUOZKG-SFHVURJKSA-N
MW368.48 g/mol
LogP3.67
Rot. Bonds6

About 2-[3-[[(1S)-3,3-dimethyl-1-pyridin-3-ylbutyl]carbamoylamino]phenyl]-N-methylacetamide

2-[3-[[(1S)-3,3-dimethyl-1-pyridin-3-ylbutyl]carbamoylamino]phenyl]-N-methylacetamide (PubChem CID 126442574) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is 2-[3-[[(1S)-3,3-dimethyl-1-pyridin-3-ylbutyl]carbamoylamino]phenyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[3-[[(1S)-3,3-dimethyl-1-pyridin-3-ylbutyl]carbamoylamino]phenyl]-N-methylacetamide
PubChem CID126442574
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC Name2-[3-[[(1S)-3,3-dimethyl-1-pyridin-3-ylbutyl]carbamoylamino]phenyl]-N-methylacetamide
SMILESCNC(=O)Cc1cccc(NC(=O)N[C@@H](CC(C)(C)C)c2cccnc2)c1
InChIInChI=1S/C21H28N4O2/c1-21(2,3)13-18(16-8-6-10-23-14-16)25-20(27)24-17-9-5-7-15(11-17)12-19(26)22-4/h5-11,14,18H,12-13H2,1-4H3,(H,22,26)(H2,24,25,27)/t18-/m0/s1
InChIKeyZSKBYQYNDUOZKG-SFHVURJKSA-N
XLogP3.67
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[(1R)-3,3-dimethyl-1-pyridin-3-ylbutyl]carbamoylamino]-N-methylcyclohexane-1-carboxamide
CID 125443026
1-(3-methoxy-4-methylphenyl)-3-[(1R)-3-methyl-1-pyridin-3-ylbutyl]urea
CID 125177918
2-(5-aminotetrazol-1-yl)-N-(3,3-dimethyl-1-pyridin-3-ylbutyl)acetamide
CID 91778729
2-[3-[(2-chloroacetyl)amino]phenyl]-N-methylacetamide
CID 166410090
2-(3-methoxyphenyl)-N-(3-methyl-1-pyridin-3-ylbutyl)acetamide
CID 118774275
N-(3,3-dimethyl-1-pyridin-3-ylbutyl)-2-(2,5-dimethyl-1,3-thiazol-4-yl)acetamide
CID 91834910
4-[[(1S)-3,3-dimethyl-1-pyridin-3-ylbutyl]amino]-N-propan-2-ylpyridine-2-carboxamide
CID 95721377
1-[3-[1-(methylamino)ethyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 61340343
N-(3,3-dimethyl-1-pyridin-3-ylbutyl)-4-pyrazol-1-ylbutanamide
CID 135110911
N-(2,4-dimethylphenyl)-2-[(3,3-dimethyl-1-pyridin-3-ylbutyl)amino]acetamide
CID 50948802
1-[3-(1-hydroxyethyl)phenyl]-3-(pyridin-3-ylmethyl)urea
CID 61346078
tert-butyl N-[[3-(1-pyridin-3-ylethylamino)phenyl]methyl]carbamate
CID 113354942

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(1S)-3,3-dimethyl-1-pyridin-3-ylbutyl]carbamoylamino]phenyl]-N-methylacetamide?
The IUPAC name of 2-[3-[[(1S)-3,3-dimethyl-1-pyridin-3-ylbutyl]carbamoylamino]phenyl]-N-methylacetamide (CID 126442574) is 2-[3-[[(1S)-3,3-dimethyl-1-pyridin-3-ylbutyl]carbamoylamino]phenyl]-N-methylacetamide.
What is the SMILES notation for 2-[3-[[(1S)-3,3-dimethyl-1-pyridin-3-ylbutyl]carbamoylamino]phenyl]-N-methylacetamide?
The canonical SMILES for 2-[3-[[(1S)-3,3-dimethyl-1-pyridin-3-ylbutyl]carbamoylamino]phenyl]-N-methylacetamide is CNC(=O)Cc1cccc(NC(=O)N[C@@H](CC(C)(C)C)c2cccnc2)c1.
What is the InChIKey of 2-[3-[[(1S)-3,3-dimethyl-1-pyridin-3-ylbutyl]carbamoylamino]phenyl]-N-methylacetamide?
The InChIKey is ZSKBYQYNDUOZKG-SFHVURJKSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-21(2,3)13-18(16-8-6-10-23-14-16)25-20(27)24-17-9-5-7-15(11-17)12-19(26)22-4/h5-11,14,18H,12-13H2,1-4H3,(H,22,26)(H2,24,25,27)/t18-/m0/s1.
What are the key properties of 2-[3-[[(1S)-3,3-dimethyl-1-pyridin-3-ylbutyl]carbamoylamino]phenyl]-N-methylacetamide?
2-[3-[[(1S)-3,3-dimethyl-1-pyridin-3-ylbutyl]carbamoylamino]phenyl]-N-methylacetamide has a molecular weight of 368.48 g/mol, XLogP of 3.67, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(1S)-3,3-dimethyl-1-pyridin-3-ylbutyl]carbamoylamino]phenyl]-N-methylacetamide is sourced from PubChem (CID 126442574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).