[5-chloro-2-(methylamino)-4-pyridinyl]-(4-propan-2-ylazepan-1-yl)methanone

C16H24ClN3O — CID 114923746

IUPAC[5-chloro-2-(methylamino)-4-pyridinyl]-(4-propan-2-ylazepan-1-yl)methanone
SMILESCNc1cc(C(=O)N2CCCC(C(C)C)CC2)c(Cl)cn1
InChIInChI=1S/C16H24ClN3O/c1-11(2)12-5-4-7-20(8-6-12)16(21)13-9-15(18-3)19-10-14(13)17/h9-12H,4-8H2,1-3H3,(H,18,19)
InChIKeyUBPGLFGTFKIIIE-UHFFFAOYSA-N
MW309.84 g/mol
LogP3.67
Rot. Bonds3

About [5-chloro-2-(methylamino)-4-pyridinyl]-(4-propan-2-ylazepan-1-yl)methanone

[5-chloro-2-(methylamino)-4-pyridinyl]-(4-propan-2-ylazepan-1-yl)methanone (PubChem CID 114923746) has the molecular formula C16H24ClN3O and a molecular weight of 309.84 g/mol. Its IUPAC name is [5-chloro-2-(methylamino)-4-pyridinyl]-(4-propan-2-ylazepan-1-yl)methanone.

Molecular Properties

Compound Name[5-chloro-2-(methylamino)-4-pyridinyl]-(4-propan-2-ylazepan-1-yl)methanone
PubChem CID114923746
Molecular FormulaC16H24ClN3O
Molecular Weight309.84 g/mol
Exact Mass309.16
IUPAC Name[5-chloro-2-(methylamino)-4-pyridinyl]-(4-propan-2-ylazepan-1-yl)methanone
SMILESCNc1cc(C(=O)N2CCCC(C(C)C)CC2)c(Cl)cn1
InChIInChI=1S/C16H24ClN3O/c1-11(2)12-5-4-7-20(8-6-12)16(21)13-9-15(18-3)19-10-14(13)17/h9-12H,4-8H2,1-3H3,(H,18,19)
InChIKeyUBPGLFGTFKIIIE-UHFFFAOYSA-N
XLogP3.67
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.84
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-[5-chloro-2-(methylamino)-4-pyridinyl]methanone
CID 114924253
[5-chloro-2-(methylamino)-4-pyridinyl]-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone
CID 114923470
[5-chloro-2-(methylamino)-4-pyridinyl]-(3-propoxypiperidin-1-yl)methanone
CID 114923201
[5-chloro-2-(methylamino)-4-pyridinyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 114922349
[5-chloro-2-(methylamino)-4-pyridinyl]-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 107226292
5-chloro-N-cyclobutyl-2-(methylamino)pyridine-4-carboxamide
CID 114923292
[5-chloro-2-(ethylamino)-4-pyridinyl]-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 114921371
[5-chloro-2-(methylamino)-4-pyridinyl]-(2-propylpiperidin-1-yl)methanone
CID 114924337
5-chloro-2-(4-propan-2-ylazepan-1-yl)pyridine-4-carboxylic acid
CID 114919701
[5-chloro-2-(ethylamino)-4-pyridinyl]-[3-(methoxymethyl)piperidin-1-yl]methanone
CID 106588815
[5-chloro-2-(ethylamino)-4-pyridinyl]-[3-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 107228721
5-chloro-N-methyl-2-(methylamino)-N-(1-methylpiperidin-4-yl)pyridine-4-carboxamide
CID 114921836

Frequently Asked Questions

What is the IUPAC name of [5-chloro-2-(methylamino)-4-pyridinyl]-(4-propan-2-ylazepan-1-yl)methanone?
The IUPAC name of [5-chloro-2-(methylamino)-4-pyridinyl]-(4-propan-2-ylazepan-1-yl)methanone (CID 114923746) is [5-chloro-2-(methylamino)-4-pyridinyl]-(4-propan-2-ylazepan-1-yl)methanone.
What is the SMILES notation for [5-chloro-2-(methylamino)-4-pyridinyl]-(4-propan-2-ylazepan-1-yl)methanone?
The canonical SMILES for [5-chloro-2-(methylamino)-4-pyridinyl]-(4-propan-2-ylazepan-1-yl)methanone is CNc1cc(C(=O)N2CCCC(C(C)C)CC2)c(Cl)cn1.
What is the InChIKey of [5-chloro-2-(methylamino)-4-pyridinyl]-(4-propan-2-ylazepan-1-yl)methanone?
The InChIKey is UBPGLFGTFKIIIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClN3O/c1-11(2)12-5-4-7-20(8-6-12)16(21)13-9-15(18-3)19-10-14(13)17/h9-12H,4-8H2,1-3H3,(H,18,19).
What are the key properties of [5-chloro-2-(methylamino)-4-pyridinyl]-(4-propan-2-ylazepan-1-yl)methanone?
[5-chloro-2-(methylamino)-4-pyridinyl]-(4-propan-2-ylazepan-1-yl)methanone has a molecular weight of 309.84 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-2-(methylamino)-4-pyridinyl]-(4-propan-2-ylazepan-1-yl)methanone is sourced from PubChem (CID 114923746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).