(4-propoxyazepan-1-yl)-[4-(pyridin-3-ylamino)phenyl]methanone

C21H27N3O2 — CID 166244202

IUPAC(4-propoxyazepan-1-yl)-[4-(pyridin-3-ylamino)phenyl]methanone
SMILESCCCOC1CCCN(C(=O)c2ccc(Nc3cccnc3)cc2)CC1
InChIInChI=1S/C21H27N3O2/c1-2-15-26-20-6-4-13-24(14-11-20)21(25)17-7-9-18(10-8-17)23-19-5-3-12-22-16-19/h3,5,7-10,12,16,20,23H,2,4,6,11,13-15H2,1H3
InChIKeyPNXMQQHYWXMGGC-UHFFFAOYSA-N
MW353.47 g/mol
LogP4.25
Rot. Bonds6

About (4-propoxyazepan-1-yl)-[4-(pyridin-3-ylamino)phenyl]methanone

(4-propoxyazepan-1-yl)-[4-(pyridin-3-ylamino)phenyl]methanone (PubChem CID 166244202) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is (4-propoxyazepan-1-yl)-[4-(pyridin-3-ylamino)phenyl]methanone.

Molecular Properties

Compound Name(4-propoxyazepan-1-yl)-[4-(pyridin-3-ylamino)phenyl]methanone
PubChem CID166244202
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name(4-propoxyazepan-1-yl)-[4-(pyridin-3-ylamino)phenyl]methanone
SMILESCCCOC1CCCN(C(=O)c2ccc(Nc3cccnc3)cc2)CC1
InChIInChI=1S/C21H27N3O2/c1-2-15-26-20-6-4-13-24(14-11-20)21(25)17-7-9-18(10-8-17)23-19-5-3-12-22-16-19/h3,5,7-10,12,16,20,23H,2,4,6,11,13-15H2,1H3
InChIKeyPNXMQQHYWXMGGC-UHFFFAOYSA-N
XLogP4.25
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(6-chloro-3-pyridinyl)-(4-propoxyazepan-1-yl)methanone
CID 71878080
(3-aminophenyl)-(4-propoxyazepan-1-yl)methanone;hydrochloride
CID 119780021
(4-chlorophenyl)-(3-propoxypiperidin-1-yl)methanone
CID 46029094
(4-bromophenyl)-(3-propoxypiperidin-1-yl)methanone
CID 46029100
[(4R)-4-propoxyazepan-1-yl]-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)methanone
CID 99813177
(4-propoxyphenyl)-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110808477
[4-(chloromethyl)phenyl]-(3-propoxypiperidin-1-yl)methanone
CID 61169758
(4-ethoxypiperidin-1-yl)-[4-(methylamino)phenyl]methanone
CID 55047272
N-pyridin-3-yl-4-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 119055344
[(3S)-3-methoxypiperidin-1-yl]-[4-[1-(pyridine-3-carbonyl)piperidin-4-yl]oxyphenyl]methanone
CID 42147776
4-(3-propoxypiperidine-1-carbonyl)benzenecarbothioamide
CID 47827117
4-(pyridin-3-ylamino)benzoic acid
CID 62231528

Frequently Asked Questions

What is the IUPAC name of (4-propoxyazepan-1-yl)-[4-(pyridin-3-ylamino)phenyl]methanone?
The IUPAC name of (4-propoxyazepan-1-yl)-[4-(pyridin-3-ylamino)phenyl]methanone (CID 166244202) is (4-propoxyazepan-1-yl)-[4-(pyridin-3-ylamino)phenyl]methanone.
What is the SMILES notation for (4-propoxyazepan-1-yl)-[4-(pyridin-3-ylamino)phenyl]methanone?
The canonical SMILES for (4-propoxyazepan-1-yl)-[4-(pyridin-3-ylamino)phenyl]methanone is CCCOC1CCCN(C(=O)c2ccc(Nc3cccnc3)cc2)CC1.
What is the InChIKey of (4-propoxyazepan-1-yl)-[4-(pyridin-3-ylamino)phenyl]methanone?
The InChIKey is PNXMQQHYWXMGGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-2-15-26-20-6-4-13-24(14-11-20)21(25)17-7-9-18(10-8-17)23-19-5-3-12-22-16-19/h3,5,7-10,12,16,20,23H,2,4,6,11,13-15H2,1H3.
What are the key properties of (4-propoxyazepan-1-yl)-[4-(pyridin-3-ylamino)phenyl]methanone?
(4-propoxyazepan-1-yl)-[4-(pyridin-3-ylamino)phenyl]methanone has a molecular weight of 353.47 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propoxyazepan-1-yl)-[4-(pyridin-3-ylamino)phenyl]methanone is sourced from PubChem (CID 166244202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).