N-[(2-chlorophenyl)methyl]-3-[[(2R,3R)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]propanamide

C18H25ClN4O — CID 95340689

IUPACN-[(2-chlorophenyl)methyl]-3-[[(2R,3R)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]propanamide
SMILESCc1cnn([C@H](C)[C@@H](C)NCCC(=O)NCc2ccccc2Cl)c1
InChIInChI=1S/C18H25ClN4O/c1-13-10-22-23(12-13)15(3)14(2)20-9-8-18(24)21-11-16-6-4-5-7-17(16)19/h4-7,10,12,14-15,20H,8-9,11H2,1-3H3,(H,21,24)/t14-,15-/m1/s1
InChIKeyCMHPCEXBDZRTEZ-HUUCEWRRSA-N
MW348.88 g/mol
LogP3.09
Rot. Bonds8

About N-[(2-chlorophenyl)methyl]-3-[[(2R,3R)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]propanamide

N-[(2-chlorophenyl)methyl]-3-[[(2R,3R)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]propanamide (PubChem CID 95340689) has the molecular formula C18H25ClN4O and a molecular weight of 348.88 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-3-[[(2R,3R)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]propanamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-3-[[(2R,3R)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]propanamide
PubChem CID95340689
Molecular FormulaC18H25ClN4O
Molecular Weight348.88 g/mol
Exact Mass348.17
IUPAC NameN-[(2-chlorophenyl)methyl]-3-[[(2R,3R)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]propanamide
SMILESCc1cnn([C@H](C)[C@@H](C)NCCC(=O)NCc2ccccc2Cl)c1
InChIInChI=1S/C18H25ClN4O/c1-13-10-22-23(12-13)15(3)14(2)20-9-8-18(24)21-11-16-6-4-5-7-17(16)19/h4-7,10,12,14-15,20H,8-9,11H2,1-3H3,(H,21,24)/t14-,15-/m1/s1
InChIKeyCMHPCEXBDZRTEZ-HUUCEWRRSA-N
XLogP3.09
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.88
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[(2S,3R)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]-N-[(1S)-1-phenylethyl]propanamide
CID 95614058
2-(4-bromopyrazol-1-yl)-N-[(2-chlorophenyl)methyl]propanamide
CID 56725410
2-[[[(2S,3S)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]methyl]benzonitrile
CID 95613985
N-[(2-chlorophenyl)methyl]-3-[(2-methylphenyl)methylamino]propanamide
CID 109019248
4-amino-N-[(2-chlorophenyl)methyl]pentanamide;hydrochloride
CID 120558722
N-[2-[[(2R,3R)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]ethyl]benzenesulfonamide
CID 95319041
2-[4-[(2-chlorophenyl)methylcarbamoyl]pyrazol-1-yl]propanoic acid
CID 19502955
N-[(2S)-1-(2-chlorophenyl)propan-2-yl]-2-(4-methylpyrazol-1-yl)acetamide
CID 94200772
N-[(2-chlorophenyl)methyl]-3-[(3-methylphenyl)methylamino]propanamide
CID 109019580
N-[(2-chlorophenyl)methyl]-4-oxopentanamide
CID 60636911
3-chloro-N-[(2-chlorophenyl)methyl]propanamide
CID 17126907
(2R,3S)-3-(4-methylpyrazol-1-yl)-N-(2-propan-2-yloxyethyl)butan-2-amine
CID 95285990

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-3-[[(2R,3R)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]propanamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-3-[[(2R,3R)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]propanamide (CID 95340689) is N-[(2-chlorophenyl)methyl]-3-[[(2R,3R)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]propanamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-3-[[(2R,3R)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]propanamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-3-[[(2R,3R)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]propanamide is Cc1cnn([C@H](C)[C@@H](C)NCCC(=O)NCc2ccccc2Cl)c1.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-3-[[(2R,3R)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]propanamide?
The InChIKey is CMHPCEXBDZRTEZ-HUUCEWRRSA-N. The full InChI is InChI=1S/C18H25ClN4O/c1-13-10-22-23(12-13)15(3)14(2)20-9-8-18(24)21-11-16-6-4-5-7-17(16)19/h4-7,10,12,14-15,20H,8-9,11H2,1-3H3,(H,21,24)/t14-,15-/m1/s1.
What are the key properties of N-[(2-chlorophenyl)methyl]-3-[[(2R,3R)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]propanamide?
N-[(2-chlorophenyl)methyl]-3-[[(2R,3R)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]propanamide has a molecular weight of 348.88 g/mol, XLogP of 3.09, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-3-[[(2R,3R)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]propanamide is sourced from PubChem (CID 95340689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).