2-(azepan-1-yl)-N-[4-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]phenyl]acetamide

C24H32ClN3O3 — CID 112839502

IUPAC2-(azepan-1-yl)-N-[4-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]phenyl]acetamide
SMILESCCOc1c(Cl)cc(CNc2ccc(NC(=O)CN3CCCCCC3)cc2)cc1OC
InChIInChI=1S/C24H32ClN3O3/c1-3-31-24-21(25)14-18(15-22(24)30-2)16-26-19-8-10-20(11-9-19)27-23(29)17-28-12-6-4-5-7-13-28/h8-11,14-15,26H,3-7,12-13,16-17H2,1-2H3,(H,27,29)
InChIKeyWWLUSQJVXNVCMM-UHFFFAOYSA-N
MW445.99 g/mol
LogP5.17
Rot. Bonds9

About 2-(azepan-1-yl)-N-[4-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]phenyl]acetamide

2-(azepan-1-yl)-N-[4-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]phenyl]acetamide (PubChem CID 112839502) has the molecular formula C24H32ClN3O3 and a molecular weight of 445.99 g/mol. Its IUPAC name is 2-(azepan-1-yl)-N-[4-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]phenyl]acetamide.

Molecular Properties

Compound Name2-(azepan-1-yl)-N-[4-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]phenyl]acetamide
PubChem CID112839502
Molecular FormulaC24H32ClN3O3
Molecular Weight445.99 g/mol
Exact Mass445.21
IUPAC Name2-(azepan-1-yl)-N-[4-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]phenyl]acetamide
SMILESCCOc1c(Cl)cc(CNc2ccc(NC(=O)CN3CCCCCC3)cc2)cc1OC
InChIInChI=1S/C24H32ClN3O3/c1-3-31-24-21(25)14-18(15-22(24)30-2)16-26-19-8-10-20(11-9-19)27-23(29)17-28-12-6-4-5-7-13-28/h8-11,14-15,26H,3-7,12-13,16-17H2,1-2H3,(H,27,29)
InChIKeyWWLUSQJVXNVCMM-UHFFFAOYSA-N
XLogP5.17
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.99
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-chloro-6-ethoxy-4-[(4-methylanilino)methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 66539439
2-[2-chloro-4-[(4-chloroanilino)methyl]-6-methoxyphenoxy]-N-phenylacetamide
CID 126257251
2-[2-chloro-4-[(3-chloro-4-morpholin-4-ylanilino)methyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66539332
2-[2-chloro-4-[(3,4-dichloroanilino)methyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66539336
ethyl 4-[[3-chloro-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]benzoate
CID 66539385
3-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]-4-methoxybenzoic acid
CID 17059633
2-[2-chloro-4-[(3,5-dichloro-4-hydroxyanilino)methyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66539432
1,3-bis[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]urea
CID 166185875
2-[2-chloro-6-ethoxy-4-[(4-sulfamoylanilino)methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 66539433
2-[2-chloro-6-methoxy-4-[[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 66539442
5-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one;hydrochloride
CID 17060005
N-[(3-chloro-4,5-diethoxyphenyl)methyl]-4-ethylaniline
CID 126127441

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-N-[4-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]phenyl]acetamide?
The IUPAC name of 2-(azepan-1-yl)-N-[4-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]phenyl]acetamide (CID 112839502) is 2-(azepan-1-yl)-N-[4-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]phenyl]acetamide.
What is the SMILES notation for 2-(azepan-1-yl)-N-[4-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]phenyl]acetamide?
The canonical SMILES for 2-(azepan-1-yl)-N-[4-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]phenyl]acetamide is CCOc1c(Cl)cc(CNc2ccc(NC(=O)CN3CCCCCC3)cc2)cc1OC.
What is the InChIKey of 2-(azepan-1-yl)-N-[4-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]phenyl]acetamide?
The InChIKey is WWLUSQJVXNVCMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32ClN3O3/c1-3-31-24-21(25)14-18(15-22(24)30-2)16-26-19-8-10-20(11-9-19)27-23(29)17-28-12-6-4-5-7-13-28/h8-11,14-15,26H,3-7,12-13,16-17H2,1-2H3,(H,27,29).
What are the key properties of 2-(azepan-1-yl)-N-[4-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]phenyl]acetamide?
2-(azepan-1-yl)-N-[4-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]phenyl]acetamide has a molecular weight of 445.99 g/mol, XLogP of 5.17, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-N-[4-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]phenyl]acetamide is sourced from PubChem (CID 112839502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).