4-[[[[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide

C21H27ClN4O2 — CID 111998623

IUPAC4-[[[[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide
SMILESCCN/C(=N\Cc1ccc(C(=O)N(C)C)cc1)NCC(O)c1ccccc1Cl
InChIInChI=1S/C21H27ClN4O2/c1-4-23-21(25-14-19(27)17-7-5-6-8-18(17)22)24-13-15-9-11-16(12-10-15)20(28)26(2)3/h5-12,19,27H,4,13-14H2,1-3H3,(H2,23,24,25)
InChIKeyUINXZKVHYWOPBV-UHFFFAOYSA-N
MW402.93 g/mol
LogP2.83
Rot. Bonds7

About 4-[[[[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide

4-[[[[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide (PubChem CID 111998623) has the molecular formula C21H27ClN4O2 and a molecular weight of 402.93 g/mol. Its IUPAC name is 4-[[[[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[[[[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide
PubChem CID111998623
Molecular FormulaC21H27ClN4O2
Molecular Weight402.93 g/mol
Exact Mass402.18
IUPAC Name4-[[[[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide
SMILESCCN/C(=N\Cc1ccc(C(=O)N(C)C)cc1)NCC(O)c1ccccc1Cl
InChIInChI=1S/C21H27ClN4O2/c1-4-23-21(25-14-19(27)17-7-5-6-8-18(17)22)24-13-15-9-11-16(12-10-15)20(28)26(2)3/h5-12,19,27H,4,13-14H2,1-3H3,(H2,23,24,25)
InChIKeyUINXZKVHYWOPBV-UHFFFAOYSA-N
XLogP2.83
TPSA76.96 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.93
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-benzodioxol-5-ylmethyl)-1-[2-(2-chlorophenyl)-2-hydroxyethyl]-3-ethylguanidine
CID 111997747
1-[2-(2-chlorophenyl)-2-hydroxyethyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine
CID 111999775
1-[2-(2-chlorophenyl)-2-hydroxyethyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine
CID 111755297
4-[[[[[2-(diethylamino)-2-phenylethyl]amino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111011280
4-[[[N'-[[4-(dimethylcarbamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111875387
4-[[[(3,3-diphenylpropylamino)-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111233753
methyl 3-[[N'-[[4-(dimethylcarbamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]-2-methylpropanoate;hydroiodide
CID 111875112
4-[[[ethylamino-[2-(3-fluorophenoxy)propylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111681200
4-[[[ethylamino-[[2-(ethylamino)-2-oxoethyl]amino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111873406
1-[2-(2-chlorophenyl)-2-hydroxyethyl]-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111999028
4-[[[ethylamino-[(4-methyl-2-pyrrolidin-1-ylpentyl)amino]methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111873339
4-[[[ethylamino-[2-(2-propan-2-ylphenoxy)ethylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111560812

Frequently Asked Questions

What is the IUPAC name of 4-[[[[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide?
The IUPAC name of 4-[[[[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide (CID 111998623) is 4-[[[[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[[[[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[[[[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide is CCN/C(=N\Cc1ccc(C(=O)N(C)C)cc1)NCC(O)c1ccccc1Cl.
What is the InChIKey of 4-[[[[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide?
The InChIKey is UINXZKVHYWOPBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN4O2/c1-4-23-21(25-14-19(27)17-7-5-6-8-18(17)22)24-13-15-9-11-16(12-10-15)20(28)26(2)3/h5-12,19,27H,4,13-14H2,1-3H3,(H2,23,24,25).
What are the key properties of 4-[[[[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide?
4-[[[[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide has a molecular weight of 402.93 g/mol, XLogP of 2.83, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 111998623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).