(2-phenylazepan-1-yl)-(1-piperidin-4-yltriazol-4-yl)methanone;hydrochloride

C20H28ClN5O — CID 119737784

IUPAC(2-phenylazepan-1-yl)-(1-piperidin-4-yltriazol-4-yl)methanone;hydrochloride
SMILESCl.O=C(c1cn(C2CCNCC2)nn1)N1CCCCCC1c1ccccc1
InChIInChI=1S/C20H27N5O.ClH/c26-20(18-15-25(23-22-18)17-10-12-21-13-11-17)24-14-6-2-5-9-19(24)16-7-3-1-4-8-16;/h1,3-4,7-8,15,17,19,21H,2,5-6,9-14H2;1H
InChIKeyAGOSXCRIGGRUTN-UHFFFAOYSA-N
MW389.93 g/mol
LogP3.38
Rot. Bonds3

About (2-phenylazepan-1-yl)-(1-piperidin-4-yltriazol-4-yl)methanone;hydrochloride

(2-phenylazepan-1-yl)-(1-piperidin-4-yltriazol-4-yl)methanone;hydrochloride (PubChem CID 119737784) has the molecular formula C20H28ClN5O and a molecular weight of 389.93 g/mol. Its IUPAC name is (2-phenylazepan-1-yl)-(1-piperidin-4-yltriazol-4-yl)methanone;hydrochloride.

Molecular Properties

Compound Name(2-phenylazepan-1-yl)-(1-piperidin-4-yltriazol-4-yl)methanone;hydrochloride
PubChem CID119737784
Molecular FormulaC20H28ClN5O
Molecular Weight389.93 g/mol
Exact Mass389.20
IUPAC Name(2-phenylazepan-1-yl)-(1-piperidin-4-yltriazol-4-yl)methanone;hydrochloride
SMILESCl.O=C(c1cn(C2CCNCC2)nn1)N1CCCCCC1c1ccccc1
InChIInChI=1S/C20H27N5O.ClH/c26-20(18-15-25(23-22-18)17-10-12-21-13-11-17)24-14-6-2-5-9-19(24)16-7-3-1-4-8-16;/h1,3-4,7-8,15,17,19,21H,2,5-6,9-14H2;1H
InChIKeyAGOSXCRIGGRUTN-UHFFFAOYSA-N
XLogP3.38
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.93
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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(2-methyl-4-phenylpyrrolidin-1-yl)-(1-piperidin-4-yltriazol-4-yl)methanone
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[(2S)-2-[(2R)-2-hydroxy-2-phenylethyl]pyrrolidin-1-yl]-(1-piperidin-4-yltriazol-4-yl)methanone
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[4-(N-methylanilino)piperidin-1-yl]-(1-piperidin-4-yltriazol-4-yl)methanone
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[1-(azetidin-3-yl)triazol-4-yl]-(2-thiophen-3-ylpyrrolidin-1-yl)methanone
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(1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-(1-piperidin-4-yltriazol-4-yl)methanone;dihydrochloride
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Frequently Asked Questions

What is the IUPAC name of (2-phenylazepan-1-yl)-(1-piperidin-4-yltriazol-4-yl)methanone;hydrochloride?
The IUPAC name of (2-phenylazepan-1-yl)-(1-piperidin-4-yltriazol-4-yl)methanone;hydrochloride (CID 119737784) is (2-phenylazepan-1-yl)-(1-piperidin-4-yltriazol-4-yl)methanone;hydrochloride.
What is the SMILES notation for (2-phenylazepan-1-yl)-(1-piperidin-4-yltriazol-4-yl)methanone;hydrochloride?
The canonical SMILES for (2-phenylazepan-1-yl)-(1-piperidin-4-yltriazol-4-yl)methanone;hydrochloride is Cl.O=C(c1cn(C2CCNCC2)nn1)N1CCCCCC1c1ccccc1.
What is the InChIKey of (2-phenylazepan-1-yl)-(1-piperidin-4-yltriazol-4-yl)methanone;hydrochloride?
The InChIKey is AGOSXCRIGGRUTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O.ClH/c26-20(18-15-25(23-22-18)17-10-12-21-13-11-17)24-14-6-2-5-9-19(24)16-7-3-1-4-8-16;/h1,3-4,7-8,15,17,19,21H,2,5-6,9-14H2;1H.
What are the key properties of (2-phenylazepan-1-yl)-(1-piperidin-4-yltriazol-4-yl)methanone;hydrochloride?
(2-phenylazepan-1-yl)-(1-piperidin-4-yltriazol-4-yl)methanone;hydrochloride has a molecular weight of 389.93 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-phenylazepan-1-yl)-(1-piperidin-4-yltriazol-4-yl)methanone;hydrochloride is sourced from PubChem (CID 119737784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).