(2S)-2-(azepan-1-yl)-N-(2-chloro-3-pyridinyl)propanamide

C14H20ClN3O — CID 9249896

IUPAC(2S)-2-(azepan-1-yl)-N-(2-chloro-3-pyridinyl)propanamide
SMILESC[C@@H](C(=O)Nc1cccnc1Cl)N1CCCCCC1
InChIInChI=1S/C14H20ClN3O/c1-11(18-9-4-2-3-5-10-18)14(19)17-12-7-6-8-16-13(12)15/h6-8,11H,2-5,9-10H2,1H3,(H,17,19)/t11-/m0/s1
InChIKeyICGJNTPWOLUMJC-NSHDSACASA-N
MW281.79 g/mol
LogP2.94
Rot. Bonds3

About (2S)-2-(azepan-1-yl)-N-(2-chloro-3-pyridinyl)propanamide

(2S)-2-(azepan-1-yl)-N-(2-chloro-3-pyridinyl)propanamide (PubChem CID 9249896) has the molecular formula C14H20ClN3O and a molecular weight of 281.79 g/mol. Its IUPAC name is (2S)-2-(azepan-1-yl)-N-(2-chloro-3-pyridinyl)propanamide.

Molecular Properties

Compound Name(2S)-2-(azepan-1-yl)-N-(2-chloro-3-pyridinyl)propanamide
PubChem CID9249896
Molecular FormulaC14H20ClN3O
Molecular Weight281.79 g/mol
Exact Mass281.13
IUPAC Name(2S)-2-(azepan-1-yl)-N-(2-chloro-3-pyridinyl)propanamide
SMILESC[C@@H](C(=O)Nc1cccnc1Cl)N1CCCCCC1
InChIInChI=1S/C14H20ClN3O/c1-11(18-9-4-2-3-5-10-18)14(19)17-12-7-6-8-16-13(12)15/h6-8,11H,2-5,9-10H2,1H3,(H,17,19)/t11-/m0/s1
InChIKeyICGJNTPWOLUMJC-NSHDSACASA-N
XLogP2.94
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.79
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-(2-chloro-3-pyridinyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
CID 9445495
N-(2-chloro-3-pyridinyl)-2-[4-(1-hydroxybutan-2-yl)piperazin-1-yl]propanamide
CID 111497048
(2S)-N-(2-chloro-3-pyridinyl)-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propanamide
CID 9430826
N-(5-chloro-2-pyridinyl)-1-[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl]piperidine-4-carboxamide
CID 55816065
N-(2-chloro-3-pyridinyl)-2-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]propanamide
CID 55494146
(2R)-2-(azocan-1-yl)-N-(2-propan-2-ylphenyl)propanamide
CID 9460394
2-bromo-N-(2-chloro-3-pyridinyl)propanamide
CID 107903037
N-(2-chloro-3-pyridinyl)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanamide
CID 46560926
N-(2,3-dichlorophenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
CID 51168041
N-(2-chloro-3-pyridinyl)-1-[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl]pyrazole-3-carboxamide
CID 44824002
2-(azocan-1-yl)-N-[2-(trifluoromethyl)phenyl]propanamide
CID 24506631
N-[2-(aminomethyl)phenyl]-2-(azocan-1-yl)propanamide
CID 43211808

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(azepan-1-yl)-N-(2-chloro-3-pyridinyl)propanamide?
The IUPAC name of (2S)-2-(azepan-1-yl)-N-(2-chloro-3-pyridinyl)propanamide (CID 9249896) is (2S)-2-(azepan-1-yl)-N-(2-chloro-3-pyridinyl)propanamide.
What is the SMILES notation for (2S)-2-(azepan-1-yl)-N-(2-chloro-3-pyridinyl)propanamide?
The canonical SMILES for (2S)-2-(azepan-1-yl)-N-(2-chloro-3-pyridinyl)propanamide is C[C@@H](C(=O)Nc1cccnc1Cl)N1CCCCCC1.
What is the InChIKey of (2S)-2-(azepan-1-yl)-N-(2-chloro-3-pyridinyl)propanamide?
The InChIKey is ICGJNTPWOLUMJC-NSHDSACASA-N. The full InChI is InChI=1S/C14H20ClN3O/c1-11(18-9-4-2-3-5-10-18)14(19)17-12-7-6-8-16-13(12)15/h6-8,11H,2-5,9-10H2,1H3,(H,17,19)/t11-/m0/s1.
What are the key properties of (2S)-2-(azepan-1-yl)-N-(2-chloro-3-pyridinyl)propanamide?
(2S)-2-(azepan-1-yl)-N-(2-chloro-3-pyridinyl)propanamide has a molecular weight of 281.79 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(azepan-1-yl)-N-(2-chloro-3-pyridinyl)propanamide is sourced from PubChem (CID 9249896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).