(4-phenyl-1,4-diazepan-1-yl)-pyrrolidin-3-ylmethanone;dihydrochloride

C16H25Cl2N3O — CID 119860825

IUPAC(4-phenyl-1,4-diazepan-1-yl)-pyrrolidin-3-ylmethanone;dihydrochloride
SMILESCl.Cl.O=C(C1CCNC1)N1CCCN(c2ccccc2)CC1
InChIInChI=1S/C16H23N3O.2ClH/c20-16(14-7-8-17-13-14)19-10-4-9-18(11-12-19)15-5-2-1-3-6-15;;/h1-3,5-6,14,17H,4,7-13H2;2*1H
InChIKeyGZRVCEFHJGLYHQ-UHFFFAOYSA-N
MW346.30 g/mol
LogP2.18
Rot. Bonds2

About (4-phenyl-1,4-diazepan-1-yl)-pyrrolidin-3-ylmethanone;dihydrochloride

(4-phenyl-1,4-diazepan-1-yl)-pyrrolidin-3-ylmethanone;dihydrochloride (PubChem CID 119860825) has the molecular formula C16H25Cl2N3O and a molecular weight of 346.30 g/mol. Its IUPAC name is (4-phenyl-1,4-diazepan-1-yl)-pyrrolidin-3-ylmethanone;dihydrochloride.

Molecular Properties

Compound Name(4-phenyl-1,4-diazepan-1-yl)-pyrrolidin-3-ylmethanone;dihydrochloride
PubChem CID119860825
Molecular FormulaC16H25Cl2N3O
Molecular Weight346.30 g/mol
Exact Mass345.14
IUPAC Name(4-phenyl-1,4-diazepan-1-yl)-pyrrolidin-3-ylmethanone;dihydrochloride
SMILESCl.Cl.O=C(C1CCNC1)N1CCCN(c2ccccc2)CC1
InChIInChI=1S/C16H23N3O.2ClH/c20-16(14-7-8-17-13-14)19-10-4-9-18(11-12-19)15-5-2-1-3-6-15;;/h1-3,5-6,14,17H,4,7-13H2;2*1H
InChIKeyGZRVCEFHJGLYHQ-UHFFFAOYSA-N
XLogP2.18
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.30
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-phenyl-1,4-diazepan-1-yl)-piperidin-3-ylmethanone;dihydrochloride
CID 119860749
pyrrolidin-1-yl(pyrrolidin-3-yl)methanone;hydrochloride
CID 67294247
4-[4-(pyrrolidine-3-carbonyl)piperazin-1-yl]benzenesulfonamide;dihydrochloride
CID 119843950
pyrrolidin-3-yl-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 119828342
(3-aminocyclohexyl)-(4-phenyl-1,4-diazepan-1-yl)methanone;dihydrochloride
CID 119860777
(4-phenylpiperidin-1-yl)-pyrrolidin-3-ylmethanone;hydrochloride
CID 119703069
[4-(2-hydroxyphenyl)piperazin-1-yl]-[(3R)-piperidin-3-yl]methanone
CID 81126192
[4-(4-chlorophenyl)piperazin-1-yl]-[(3R)-piperidin-3-yl]methanone
CID 81118918
azepan-4-yl-[4-(3-hydroxyphenyl)piperazin-1-yl]methanone;dihydrochloride
CID 154910466
[4-(3-nitrophenyl)piperazin-1-yl]-piperidin-3-ylmethanone;dihydrochloride
CID 119858316
[4-(2-chlorophenyl)piperazin-1-yl]-piperidin-3-ylmethanone;dihydrochloride
CID 119827676
[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-pyrrolidin-3-ylmethanone;hydrochloride
CID 119747879

Frequently Asked Questions

What is the IUPAC name of (4-phenyl-1,4-diazepan-1-yl)-pyrrolidin-3-ylmethanone;dihydrochloride?
The IUPAC name of (4-phenyl-1,4-diazepan-1-yl)-pyrrolidin-3-ylmethanone;dihydrochloride (CID 119860825) is (4-phenyl-1,4-diazepan-1-yl)-pyrrolidin-3-ylmethanone;dihydrochloride.
What is the SMILES notation for (4-phenyl-1,4-diazepan-1-yl)-pyrrolidin-3-ylmethanone;dihydrochloride?
The canonical SMILES for (4-phenyl-1,4-diazepan-1-yl)-pyrrolidin-3-ylmethanone;dihydrochloride is Cl.Cl.O=C(C1CCNC1)N1CCCN(c2ccccc2)CC1.
What is the InChIKey of (4-phenyl-1,4-diazepan-1-yl)-pyrrolidin-3-ylmethanone;dihydrochloride?
The InChIKey is GZRVCEFHJGLYHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O.2ClH/c20-16(14-7-8-17-13-14)19-10-4-9-18(11-12-19)15-5-2-1-3-6-15;;/h1-3,5-6,14,17H,4,7-13H2;2*1H.
What are the key properties of (4-phenyl-1,4-diazepan-1-yl)-pyrrolidin-3-ylmethanone;dihydrochloride?
(4-phenyl-1,4-diazepan-1-yl)-pyrrolidin-3-ylmethanone;dihydrochloride has a molecular weight of 346.30 g/mol, XLogP of 2.18, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenyl-1,4-diazepan-1-yl)-pyrrolidin-3-ylmethanone;dihydrochloride is sourced from PubChem (CID 119860825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).