(6-chloro-3-pyridinyl)-(4-propoxyazepan-1-yl)methanone

C15H21ClN2O2 — CID 71878080

IUPAC(6-chloro-3-pyridinyl)-(4-propoxyazepan-1-yl)methanone
SMILESCCCOC1CCCN(C(=O)c2ccc(Cl)nc2)CC1
InChIInChI=1S/C15H21ClN2O2/c1-2-10-20-13-4-3-8-18(9-7-13)15(19)12-5-6-14(16)17-11-12/h5-6,11,13H,2-4,7-10H2,1H3
InChIKeyCNFAVZGUJPUPTI-UHFFFAOYSA-N
MW296.80 g/mol
LogP3.16
Rot. Bonds4

About (6-chloro-3-pyridinyl)-(4-propoxyazepan-1-yl)methanone

(6-chloro-3-pyridinyl)-(4-propoxyazepan-1-yl)methanone (PubChem CID 71878080) has the molecular formula C15H21ClN2O2 and a molecular weight of 296.80 g/mol. Its IUPAC name is (6-chloro-3-pyridinyl)-(4-propoxyazepan-1-yl)methanone.

Molecular Properties

Compound Name(6-chloro-3-pyridinyl)-(4-propoxyazepan-1-yl)methanone
PubChem CID71878080
Molecular FormulaC15H21ClN2O2
Molecular Weight296.80 g/mol
Exact Mass296.13
IUPAC Name(6-chloro-3-pyridinyl)-(4-propoxyazepan-1-yl)methanone
SMILESCCCOC1CCCN(C(=O)c2ccc(Cl)nc2)CC1
InChIInChI=1S/C15H21ClN2O2/c1-2-10-20-13-4-3-8-18(9-7-13)15(19)12-5-6-14(16)17-11-12/h5-6,11,13H,2-4,7-10H2,1H3
InChIKeyCNFAVZGUJPUPTI-UHFFFAOYSA-N
XLogP3.16
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.80
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(6-chloropyridine-3-carbonyl)piperidin-4-yl]oxyacetic acid
CID 63869549
(6-chloro-3-pyridinyl)-(4-methylazepan-1-yl)methanone
CID 55209897
(4-chlorophenyl)-(3-propoxypiperidin-1-yl)methanone
CID 46029094
[4-(2-aminoethoxy)piperidin-1-yl]-(6-methyl-3-pyridinyl)methanone
CID 82701353
(4-propoxyazepan-1-yl)-[4-(pyridin-3-ylamino)phenyl]methanone
CID 166244202
(3-propoxypiperidin-1-yl)-(6-pyrimidin-5-yl-3-pyridinyl)methanone
CID 110090712
(3-aminophenyl)-(4-propoxyazepan-1-yl)methanone;hydrochloride
CID 119780021
[4-(chloromethyl)phenyl]-(3-propoxypiperidin-1-yl)methanone
CID 61169758
(6-chloro-3-pyridinyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 61045525
2-[2-chloro-6-methoxy-4-(4-propoxyazepane-1-carbonyl)phenoxy]acetamide
CID 119125753
[(4R)-4-propoxyazepan-1-yl]-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)methanone
CID 99813177
(4-bromophenyl)-(3-propoxypiperidin-1-yl)methanone
CID 46029100

Frequently Asked Questions

What is the IUPAC name of (6-chloro-3-pyridinyl)-(4-propoxyazepan-1-yl)methanone?
The IUPAC name of (6-chloro-3-pyridinyl)-(4-propoxyazepan-1-yl)methanone (CID 71878080) is (6-chloro-3-pyridinyl)-(4-propoxyazepan-1-yl)methanone.
What is the SMILES notation for (6-chloro-3-pyridinyl)-(4-propoxyazepan-1-yl)methanone?
The canonical SMILES for (6-chloro-3-pyridinyl)-(4-propoxyazepan-1-yl)methanone is CCCOC1CCCN(C(=O)c2ccc(Cl)nc2)CC1.
What is the InChIKey of (6-chloro-3-pyridinyl)-(4-propoxyazepan-1-yl)methanone?
The InChIKey is CNFAVZGUJPUPTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O2/c1-2-10-20-13-4-3-8-18(9-7-13)15(19)12-5-6-14(16)17-11-12/h5-6,11,13H,2-4,7-10H2,1H3.
What are the key properties of (6-chloro-3-pyridinyl)-(4-propoxyazepan-1-yl)methanone?
(6-chloro-3-pyridinyl)-(4-propoxyazepan-1-yl)methanone has a molecular weight of 296.80 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-3-pyridinyl)-(4-propoxyazepan-1-yl)methanone is sourced from PubChem (CID 71878080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).