N-[(2,6-dichlorophenyl)methyl]-4-hydroxy-4-(hydroxymethyl)azepane-1-carboxamide

C15H20Cl2N2O3 — CID 131895324

IUPACN-[(2,6-dichlorophenyl)methyl]-4-hydroxy-4-(hydroxymethyl)azepane-1-carboxamide
SMILESO=C(NCc1c(Cl)cccc1Cl)N1CCCC(O)(CO)CC1
InChIInChI=1S/C15H20Cl2N2O3/c16-12-3-1-4-13(17)11(12)9-18-14(21)19-7-2-5-15(22,10-20)6-8-19/h1,3-4,20,22H,2,5-10H2,(H,18,21)
InChIKeyBJABJHVNSZUVBF-UHFFFAOYSA-N
MW347.24 g/mol
LogP2.41
Rot. Bonds3

About N-[(2,6-dichlorophenyl)methyl]-4-hydroxy-4-(hydroxymethyl)azepane-1-carboxamide

N-[(2,6-dichlorophenyl)methyl]-4-hydroxy-4-(hydroxymethyl)azepane-1-carboxamide (PubChem CID 131895324) has the molecular formula C15H20Cl2N2O3 and a molecular weight of 347.24 g/mol. Its IUPAC name is N-[(2,6-dichlorophenyl)methyl]-4-hydroxy-4-(hydroxymethyl)azepane-1-carboxamide.

Molecular Properties

Compound NameN-[(2,6-dichlorophenyl)methyl]-4-hydroxy-4-(hydroxymethyl)azepane-1-carboxamide
PubChem CID131895324
Molecular FormulaC15H20Cl2N2O3
Molecular Weight347.24 g/mol
Exact Mass346.09
IUPAC NameN-[(2,6-dichlorophenyl)methyl]-4-hydroxy-4-(hydroxymethyl)azepane-1-carboxamide
SMILESO=C(NCc1c(Cl)cccc1Cl)N1CCCC(O)(CO)CC1
InChIInChI=1S/C15H20Cl2N2O3/c16-12-3-1-4-13(17)11(12)9-18-14(21)19-7-2-5-15(22,10-20)6-8-19/h1,3-4,20,22H,2,5-10H2,(H,18,21)
InChIKeyBJABJHVNSZUVBF-UHFFFAOYSA-N
XLogP2.41
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.24
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(4S)-4-hydroxy-4-(hydroxymethyl)-N-[(1-phenylcyclohexyl)methyl]azepane-1-carboxamide
CID 126446437
(4R)-4-hydroxy-4-(hydroxymethyl)-N-[[3-(2H-tetrazol-5-yl)phenyl]methyl]azepane-1-carboxamide
CID 125448692
1-(2,6-dichlorophenyl)sulfonyl-4-(hydroxymethyl)azepan-4-ol
CID 56908943
(4R)-N-(2,4-dichloro-5-fluorophenyl)-4-hydroxy-4-(hydroxymethyl)azepane-1-carboxamide
CID 97445518
2-(2-chloro-6-fluorophenyl)-1-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]ethanone
CID 155991715
N-benzyl-4,4-dimethylazepane-1-carboxamide
CID 103713688
N-benzylazonane-1-carboxamide
CID 130689649
2-(4-chlorophenyl)sulfanyl-1-[(4S)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]ethanone
CID 95729013
1-[(2-chloro-6-imidazol-1-ylphenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122015806
(2,6-dichlorophenyl)methylcarbamic acid
CID 77230594
(4-chloro-2-methylphenyl)-[(4S)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methanone
CID 95707286
N-[(2-chlorophenyl)methyl]-1,5-dioxa-9-azaspiro[5.5]undecane-9-carboxamide
CID 3851823

Frequently Asked Questions

What is the IUPAC name of N-[(2,6-dichlorophenyl)methyl]-4-hydroxy-4-(hydroxymethyl)azepane-1-carboxamide?
The IUPAC name of N-[(2,6-dichlorophenyl)methyl]-4-hydroxy-4-(hydroxymethyl)azepane-1-carboxamide (CID 131895324) is N-[(2,6-dichlorophenyl)methyl]-4-hydroxy-4-(hydroxymethyl)azepane-1-carboxamide.
What is the SMILES notation for N-[(2,6-dichlorophenyl)methyl]-4-hydroxy-4-(hydroxymethyl)azepane-1-carboxamide?
The canonical SMILES for N-[(2,6-dichlorophenyl)methyl]-4-hydroxy-4-(hydroxymethyl)azepane-1-carboxamide is O=C(NCc1c(Cl)cccc1Cl)N1CCCC(O)(CO)CC1.
What is the InChIKey of N-[(2,6-dichlorophenyl)methyl]-4-hydroxy-4-(hydroxymethyl)azepane-1-carboxamide?
The InChIKey is BJABJHVNSZUVBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20Cl2N2O3/c16-12-3-1-4-13(17)11(12)9-18-14(21)19-7-2-5-15(22,10-20)6-8-19/h1,3-4,20,22H,2,5-10H2,(H,18,21).
What are the key properties of N-[(2,6-dichlorophenyl)methyl]-4-hydroxy-4-(hydroxymethyl)azepane-1-carboxamide?
N-[(2,6-dichlorophenyl)methyl]-4-hydroxy-4-(hydroxymethyl)azepane-1-carboxamide has a molecular weight of 347.24 g/mol, XLogP of 2.41, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,6-dichlorophenyl)methyl]-4-hydroxy-4-(hydroxymethyl)azepane-1-carboxamide is sourced from PubChem (CID 131895324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).