4-chloro-N-[4-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide

C26H28ClN3O — CID 44524261

IUPAC4-chloro-N-[4-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide
SMILESCN1CCCN(Cc2ccc(-c3ccc(NC(=O)c4ccc(Cl)cc4)cc3)cc2)CC1
InChIInChI=1S/C26H28ClN3O/c1-29-15-2-16-30(18-17-29)19-20-3-5-21(6-4-20)22-9-13-25(14-10-22)28-26(31)23-7-11-24(27)12-8-23/h3-14H,2,15-19H2,1H3,(H,28,31)
InChIKeyBJSWKKKPKGNCIG-UHFFFAOYSA-N
MW433.98 g/mol
LogP5.40
Rot. Bonds5

About 4-chloro-N-[4-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide

4-chloro-N-[4-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide (PubChem CID 44524261) has the molecular formula C26H28ClN3O and a molecular weight of 433.98 g/mol. Its IUPAC name is 4-chloro-N-[4-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[4-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide
PubChem CID44524261
Molecular FormulaC26H28ClN3O
Molecular Weight433.98 g/mol
Exact Mass433.19
IUPAC Name4-chloro-N-[4-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide
SMILESCN1CCCN(Cc2ccc(-c3ccc(NC(=O)c4ccc(Cl)cc4)cc3)cc2)CC1
InChIInChI=1S/C26H28ClN3O/c1-29-15-2-16-30(18-17-29)19-20-3-5-21(6-4-20)22-9-13-25(14-10-22)28-26(31)23-7-11-24(27)12-8-23/h3-14H,2,15-19H2,1H3,(H,28,31)
InChIKeyBJSWKKKPKGNCIG-UHFFFAOYSA-N
XLogP5.40
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.98
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-aminophenyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 84614037
4-fluoro-N-[3-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide
CID 44524357
CID 163963196
CID 163963196
4-(azepan-1-ylmethyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 53278710
4-(dimethylamino)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide
CID 108743672
methyl 4-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]benzoate
CID 86300470
N-(4-chlorophenyl)-4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide
CID 43919467
4-chloro-N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]benzamide
CID 108760627
N-(4-chlorophenyl)-4-(2-pyrrolidin-1-ylethyl)benzamide
CID 70967822
4-(4-chlorophenyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-oxobutanamide
CID 108743738
2-[4-[[4-[(4-chlorophenyl)carbamoyl]phenyl]methyl]piperazin-1-yl]ethanesulfonic acid
CID 10071792
[4-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamoyl]phenyl] acetate
CID 108743623

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide?
The IUPAC name of 4-chloro-N-[4-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide (CID 44524261) is 4-chloro-N-[4-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide.
What is the SMILES notation for 4-chloro-N-[4-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide?
The canonical SMILES for 4-chloro-N-[4-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide is CN1CCCN(Cc2ccc(-c3ccc(NC(=O)c4ccc(Cl)cc4)cc3)cc2)CC1.
What is the InChIKey of 4-chloro-N-[4-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide?
The InChIKey is BJSWKKKPKGNCIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN3O/c1-29-15-2-16-30(18-17-29)19-20-3-5-21(6-4-20)22-9-13-25(14-10-22)28-26(31)23-7-11-24(27)12-8-23/h3-14H,2,15-19H2,1H3,(H,28,31).
What are the key properties of 4-chloro-N-[4-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide?
4-chloro-N-[4-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide has a molecular weight of 433.98 g/mol, XLogP of 5.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide is sourced from PubChem (CID 44524261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).