2-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]-4-(4-methyl-1,4-diazepan-1-yl)benzonitrile

C31H36ClN5 — CID 151869057

IUPAC2-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]-4-(4-methyl-1,4-diazepan-1-yl)benzonitrile
SMILESCN1CCCN(c2ccc(C#N)c(CN3CCN(C(c4ccccc4)c4ccc(Cl)cc4)CC3)c2)CC1
InChIInChI=1S/C31H36ClN5/c1-34-14-5-15-36(19-16-34)30-13-10-27(23-33)28(22-30)24-35-17-20-37(21-18-35)31(25-6-3-2-4-7-25)26-8-11-29(32)12-9-26/h2-4,6-13,22,31H,5,14-21,24H2,1H3
InChIKeySMHJTFBKCKZDSO-UHFFFAOYSA-N
MW514.12 g/mol
LogP5.26
Rot. Bonds6

About 2-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]-4-(4-methyl-1,4-diazepan-1-yl)benzonitrile

2-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]-4-(4-methyl-1,4-diazepan-1-yl)benzonitrile (PubChem CID 151869057) has the molecular formula C31H36ClN5 and a molecular weight of 514.12 g/mol. Its IUPAC name is 2-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]-4-(4-methyl-1,4-diazepan-1-yl)benzonitrile.

Molecular Properties

Compound Name2-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]-4-(4-methyl-1,4-diazepan-1-yl)benzonitrile
PubChem CID151869057
Molecular FormulaC31H36ClN5
Molecular Weight514.12 g/mol
Exact Mass513.27
IUPAC Name2-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]-4-(4-methyl-1,4-diazepan-1-yl)benzonitrile
SMILESCN1CCCN(c2ccc(C#N)c(CN3CCN(C(c4ccccc4)c4ccc(Cl)cc4)CC3)c2)CC1
InChIInChI=1S/C31H36ClN5/c1-34-14-5-15-36(19-16-34)30-13-10-27(23-33)28(22-30)24-35-17-20-37(21-18-35)31(25-6-3-2-4-7-25)26-8-11-29(32)12-9-26/h2-4,6-13,22,31H,5,14-21,24H2,1H3
InChIKeySMHJTFBKCKZDSO-UHFFFAOYSA-N
XLogP5.26
TPSA36.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.12
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]-4-(4-methyl-1,4-diazepan-1-yl)benzonitrile?
The IUPAC name of 2-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]-4-(4-methyl-1,4-diazepan-1-yl)benzonitrile (CID 151869057) is 2-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]-4-(4-methyl-1,4-diazepan-1-yl)benzonitrile.
What is the SMILES notation for 2-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]-4-(4-methyl-1,4-diazepan-1-yl)benzonitrile?
The canonical SMILES for 2-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]-4-(4-methyl-1,4-diazepan-1-yl)benzonitrile is CN1CCCN(c2ccc(C#N)c(CN3CCN(C(c4ccccc4)c4ccc(Cl)cc4)CC3)c2)CC1.
What is the InChIKey of 2-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]-4-(4-methyl-1,4-diazepan-1-yl)benzonitrile?
The InChIKey is SMHJTFBKCKZDSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36ClN5/c1-34-14-5-15-36(19-16-34)30-13-10-27(23-33)28(22-30)24-35-17-20-37(21-18-35)31(25-6-3-2-4-7-25)26-8-11-29(32)12-9-26/h2-4,6-13,22,31H,5,14-21,24H2,1H3.
What are the key properties of 2-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]-4-(4-methyl-1,4-diazepan-1-yl)benzonitrile?
2-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]-4-(4-methyl-1,4-diazepan-1-yl)benzonitrile has a molecular weight of 514.12 g/mol, XLogP of 5.26, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]-4-(4-methyl-1,4-diazepan-1-yl)benzonitrile is sourced from PubChem (CID 151869057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).