2-[4-[1-[(4-chlorophenyl)methylamino]ethenylamino]phenyl]-1-[(2R)-2-(hydroxymethyl)azetidin-1-yl]ethanone

C21H24ClN3O2 — CID 156825236

IUPAC2-[4-[1-[(4-chlorophenyl)methylamino]ethenylamino]phenyl]-1-[(2R)-2-(hydroxymethyl)azetidin-1-yl]ethanone
SMILESC=C(NCc1ccc(Cl)cc1)Nc1ccc(CC(=O)N2CC[C@@H]2CO)cc1
InChIInChI=1S/C21H24ClN3O2/c1-15(23-13-17-2-6-18(22)7-3-17)24-19-8-4-16(5-9-19)12-21(27)25-11-10-20(25)14-26/h2-9,20,23-24,26H,1,10-14H2/t20-/m1/s1
InChIKeyLNZNSANOBDHNHU-HXUWFJFHSA-N
MW385.90 g/mol
LogP3.15
Rot. Bonds8

About 2-[4-[1-[(4-chlorophenyl)methylamino]ethenylamino]phenyl]-1-[(2R)-2-(hydroxymethyl)azetidin-1-yl]ethanone

2-[4-[1-[(4-chlorophenyl)methylamino]ethenylamino]phenyl]-1-[(2R)-2-(hydroxymethyl)azetidin-1-yl]ethanone (PubChem CID 156825236) has the molecular formula C21H24ClN3O2 and a molecular weight of 385.90 g/mol. Its IUPAC name is 2-[4-[1-[(4-chlorophenyl)methylamino]ethenylamino]phenyl]-1-[(2R)-2-(hydroxymethyl)azetidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[4-[1-[(4-chlorophenyl)methylamino]ethenylamino]phenyl]-1-[(2R)-2-(hydroxymethyl)azetidin-1-yl]ethanone
PubChem CID156825236
Molecular FormulaC21H24ClN3O2
Molecular Weight385.90 g/mol
Exact Mass385.16
IUPAC Name2-[4-[1-[(4-chlorophenyl)methylamino]ethenylamino]phenyl]-1-[(2R)-2-(hydroxymethyl)azetidin-1-yl]ethanone
SMILESC=C(NCc1ccc(Cl)cc1)Nc1ccc(CC(=O)N2CC[C@@H]2CO)cc1
InChIInChI=1S/C21H24ClN3O2/c1-15(23-13-17-2-6-18(22)7-3-17)24-19-8-4-16(5-9-19)12-21(27)25-11-10-20(25)14-26/h2-9,20,23-24,26H,1,10-14H2/t20-/m1/s1
InChIKeyLNZNSANOBDHNHU-HXUWFJFHSA-N
XLogP3.15
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.90
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[4-[1-[(4-chlorophenyl)methylamino]ethenylamino]phenyl]-1-[(2R)-2-(hydroxymethyl)azetidin-1-yl]ethanone with MolForge

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Related Compounds

1-N-benzyl-1-N'-(4-chlorophenyl)ethene-1,1-diamine
CID 142556397
1-[(4-chlorophenyl)methyl]-3-[4-(2-oxo-2-piperazin-1-ylethyl)phenyl]urea;methanol
CID 156825295
(3R)-4-[2-[4-[(4-chlorophenyl)methylcarbamoylamino]phenyl]acetyl]-3-methylpiperazine-1-carboxylic acid
CID 170159328
1-[(4-chlorophenyl)methyl]-3-[4-[2-(2,6-dimethylpiperazin-1-yl)-2-oxoethyl]phenyl]urea
CID 156825259
1-[2-(chloromethyl)azepan-1-yl]-2-(4-chlorophenyl)ethanone
CID 116639127
1-[2-(4-chlorophenyl)acetyl]-2-methylpyrrolidine-3-carboxylic acid
CID 79364498
3-amino-N-[[1-[2-(4-chlorophenyl)acetyl]piperidin-2-yl]methyl]propanamide
CID 120578635
1-[2-(aminomethyl)-4-ethylpiperidin-1-yl]-2-(4-chlorophenyl)ethanone
CID 103352351
2-(4-chlorophenyl)-1-(2-cyclopropylpyrrolidin-1-yl)ethanone
CID 110871785
7-amino-N-[(4-chlorophenyl)methyl]-1-[3-[2-(hydroxymethyl)azetidin-1-yl]-3-oxopropyl]-2-oxo-1,8-naphthyridine-3-carboxamide
CID 118135973
N-[(4-chlorophenyl)methyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 111440705
2-[4-[(4-chlorophenyl)methylamino]phenyl]-1-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]ethanone
CID 170160022

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[(4-chlorophenyl)methylamino]ethenylamino]phenyl]-1-[(2R)-2-(hydroxymethyl)azetidin-1-yl]ethanone?
The IUPAC name of 2-[4-[1-[(4-chlorophenyl)methylamino]ethenylamino]phenyl]-1-[(2R)-2-(hydroxymethyl)azetidin-1-yl]ethanone (CID 156825236) is 2-[4-[1-[(4-chlorophenyl)methylamino]ethenylamino]phenyl]-1-[(2R)-2-(hydroxymethyl)azetidin-1-yl]ethanone.
What is the SMILES notation for 2-[4-[1-[(4-chlorophenyl)methylamino]ethenylamino]phenyl]-1-[(2R)-2-(hydroxymethyl)azetidin-1-yl]ethanone?
The canonical SMILES for 2-[4-[1-[(4-chlorophenyl)methylamino]ethenylamino]phenyl]-1-[(2R)-2-(hydroxymethyl)azetidin-1-yl]ethanone is C=C(NCc1ccc(Cl)cc1)Nc1ccc(CC(=O)N2CC[C@@H]2CO)cc1.
What is the InChIKey of 2-[4-[1-[(4-chlorophenyl)methylamino]ethenylamino]phenyl]-1-[(2R)-2-(hydroxymethyl)azetidin-1-yl]ethanone?
The InChIKey is LNZNSANOBDHNHU-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H24ClN3O2/c1-15(23-13-17-2-6-18(22)7-3-17)24-19-8-4-16(5-9-19)12-21(27)25-11-10-20(25)14-26/h2-9,20,23-24,26H,1,10-14H2/t20-/m1/s1.
What are the key properties of 2-[4-[1-[(4-chlorophenyl)methylamino]ethenylamino]phenyl]-1-[(2R)-2-(hydroxymethyl)azetidin-1-yl]ethanone?
2-[4-[1-[(4-chlorophenyl)methylamino]ethenylamino]phenyl]-1-[(2R)-2-(hydroxymethyl)azetidin-1-yl]ethanone has a molecular weight of 385.90 g/mol, XLogP of 3.15, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-[(4-chlorophenyl)methylamino]ethenylamino]phenyl]-1-[(2R)-2-(hydroxymethyl)azetidin-1-yl]ethanone is sourced from PubChem (CID 156825236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).