3-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-1,1-diphenylpropan-1-ol

C27H31ClN2O — CID 23441029

IUPAC3-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-1,1-diphenylpropan-1-ol
SMILESOC(CCN1CCCN(Cc2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H31ClN2O/c28-26-14-12-23(13-15-26)22-30-18-7-17-29(20-21-30)19-16-27(31,24-8-3-1-4-9-24)25-10-5-2-6-11-25/h1-6,8-15,31H,7,16-22H2
InChIKeyBAAOLHTXRWBGQO-UHFFFAOYSA-N
MW435.01 g/mol
LogP5.17
Rot. Bonds7

About 3-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-1,1-diphenylpropan-1-ol

3-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-1,1-diphenylpropan-1-ol (PubChem CID 23441029) has the molecular formula C27H31ClN2O and a molecular weight of 435.01 g/mol. Its IUPAC name is 3-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-1,1-diphenylpropan-1-ol.

Molecular Properties

Compound Name3-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-1,1-diphenylpropan-1-ol
PubChem CID23441029
Molecular FormulaC27H31ClN2O
Molecular Weight435.01 g/mol
Exact Mass434.21
IUPAC Name3-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-1,1-diphenylpropan-1-ol
SMILESOC(CCN1CCCN(Cc2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H31ClN2O/c28-26-14-12-23(13-15-26)22-30-18-7-17-29(20-21-30)19-16-27(31,24-8-3-1-4-9-24)25-10-5-2-6-11-25/h1-6,8-15,31H,7,16-22H2
InChIKeyBAAOLHTXRWBGQO-UHFFFAOYSA-N
XLogP5.17
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.01
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-chlorophenyl)-3-morpholin-4-yl-1-phenylpropan-1-ol
CID 4072683
1-(2-bromoethyl)-4-[(4-chlorophenyl)methyl]-1,4-diazepane
CID 80667202
1-[(4-chlorophenyl)methyl]-4-propylpiperazine
CID 22196915
1-(2,3,4,5,6-pentadeuteriophenyl)-1-phenyl-3-piperidin-1-ylpropan-1-ol
CID 163322578
3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-cyclopentyl-1-phenylpropane-1,2-diol
CID 11604367
2-amino-1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-phenylethanone
CID 119838939
(4-chlorophenyl)-pyridin-2-yl-[4-(pyrrolidin-1-ylmethyl)phenyl]methanol
CID 71168693
(1R)-1-(4-chlorophenyl)-1-phenylpropane-1,3-diol
CID 71352218
1-[2-(4-chlorophenyl)ethyl]-4-[(4-chlorophenyl)methyl]piperazine;dihydrochloride
CID 21275288
1-[(4-chlorophenyl)methyl]-4-[(4-ethylphenyl)methyl]piperazine
CID 877900
1-(4-benzylpiperazin-1-yl)-3-ethylpentan-3-amine
CID 18430970
5-(4-benzylpiperazin-1-yl)-2-methylpentan-2-ol
CID 139898949

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-1,1-diphenylpropan-1-ol?
The IUPAC name of 3-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-1,1-diphenylpropan-1-ol (CID 23441029) is 3-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-1,1-diphenylpropan-1-ol.
What is the SMILES notation for 3-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-1,1-diphenylpropan-1-ol?
The canonical SMILES for 3-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-1,1-diphenylpropan-1-ol is OC(CCN1CCCN(Cc2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 3-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-1,1-diphenylpropan-1-ol?
The InChIKey is BAAOLHTXRWBGQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN2O/c28-26-14-12-23(13-15-26)22-30-18-7-17-29(20-21-30)19-16-27(31,24-8-3-1-4-9-24)25-10-5-2-6-11-25/h1-6,8-15,31H,7,16-22H2.
What are the key properties of 3-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-1,1-diphenylpropan-1-ol?
3-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-1,1-diphenylpropan-1-ol has a molecular weight of 435.01 g/mol, XLogP of 5.17, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-1,1-diphenylpropan-1-ol is sourced from PubChem (CID 23441029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).