(3R,6S)-6-amino-N-[2-(2-chlorophenoxy)ethyl]-1-(oxan-4-yl)azepane-3-carboxamide

C20H30ClN3O3 — CID 165427351

IUPAC(3R,6S)-6-amino-N-[2-(2-chlorophenoxy)ethyl]-1-(oxan-4-yl)azepane-3-carboxamide
SMILESN[C@H]1CC[C@@H](C(=O)NCCOc2ccccc2Cl)CN(C2CCOCC2)C1
InChIInChI=1S/C20H30ClN3O3/c21-18-3-1-2-4-19(18)27-12-9-23-20(25)15-5-6-16(22)14-24(13-15)17-7-10-26-11-8-17/h1-4,15-17H,5-14,22H2,(H,23,25)/t15-,16+/m1/s1
InChIKeyHAMHCGCUWCYXNV-CVEARBPZSA-N
MW395.93 g/mol
LogP2.05
Rot. Bonds6

About (3R,6S)-6-amino-N-[2-(2-chlorophenoxy)ethyl]-1-(oxan-4-yl)azepane-3-carboxamide

(3R,6S)-6-amino-N-[2-(2-chlorophenoxy)ethyl]-1-(oxan-4-yl)azepane-3-carboxamide (PubChem CID 165427351) has the molecular formula C20H30ClN3O3 and a molecular weight of 395.93 g/mol. Its IUPAC name is (3R,6S)-6-amino-N-[2-(2-chlorophenoxy)ethyl]-1-(oxan-4-yl)azepane-3-carboxamide.

Molecular Properties

Compound Name(3R,6S)-6-amino-N-[2-(2-chlorophenoxy)ethyl]-1-(oxan-4-yl)azepane-3-carboxamide
PubChem CID165427351
Molecular FormulaC20H30ClN3O3
Molecular Weight395.93 g/mol
Exact Mass395.20
IUPAC Name(3R,6S)-6-amino-N-[2-(2-chlorophenoxy)ethyl]-1-(oxan-4-yl)azepane-3-carboxamide
SMILESN[C@H]1CC[C@@H](C(=O)NCCOc2ccccc2Cl)CN(C2CCOCC2)C1
InChIInChI=1S/C20H30ClN3O3/c21-18-3-1-2-4-19(18)27-12-9-23-20(25)15-5-6-16(22)14-24(13-15)17-7-10-26-11-8-17/h1-4,15-17H,5-14,22H2,(H,23,25)/t15-,16+/m1/s1
InChIKeyHAMHCGCUWCYXNV-CVEARBPZSA-N
XLogP2.05
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.93
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2-aminophenoxy)ethyl]oxane-4-carboxamide
CID 62907038
(3R,6S)-6-amino-1-(oxan-4-yl)-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]azepane-3-carboxamide
CID 165423026
3-amino-N-[2-(2-methylphenoxy)ethyl]cyclopentane-1-carboxamide
CID 119742919
N-[2-(2-chlorophenoxy)ethyl]-1-[(3,4-dichlorophenyl)methylsulfonyl]piperidine-3-carboxamide
CID 133164333
(3R,6S)-6-amino-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-1-(oxan-4-yl)azepane-3-carboxamide
CID 165420903
3-amino-N-[2-(3-chlorophenoxy)ethyl]cyclopentane-1-carboxamide
CID 119734978
(3R,6S)-1-(oxan-4-yl)-6-[(2-phenylacetyl)amino]-N-propylazepane-3-carboxamide
CID 171910692
N-[2-(2-chlorophenoxy)ethyl]pyrrolidine-1-carboxamide
CID 112970539
N-[2-(2-chlorophenoxy)ethyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 133239657
N-[2-(2-chlorophenoxy)ethyl]-1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43930711
N-[2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)ethyl]oxane-4-carboxamide
CID 113101698
3-amino-N-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]cyclopentane-1-carboxamide
CID 119865223

Frequently Asked Questions

What is the IUPAC name of (3R,6S)-6-amino-N-[2-(2-chlorophenoxy)ethyl]-1-(oxan-4-yl)azepane-3-carboxamide?
The IUPAC name of (3R,6S)-6-amino-N-[2-(2-chlorophenoxy)ethyl]-1-(oxan-4-yl)azepane-3-carboxamide (CID 165427351) is (3R,6S)-6-amino-N-[2-(2-chlorophenoxy)ethyl]-1-(oxan-4-yl)azepane-3-carboxamide.
What is the SMILES notation for (3R,6S)-6-amino-N-[2-(2-chlorophenoxy)ethyl]-1-(oxan-4-yl)azepane-3-carboxamide?
The canonical SMILES for (3R,6S)-6-amino-N-[2-(2-chlorophenoxy)ethyl]-1-(oxan-4-yl)azepane-3-carboxamide is N[C@H]1CC[C@@H](C(=O)NCCOc2ccccc2Cl)CN(C2CCOCC2)C1.
What is the InChIKey of (3R,6S)-6-amino-N-[2-(2-chlorophenoxy)ethyl]-1-(oxan-4-yl)azepane-3-carboxamide?
The InChIKey is HAMHCGCUWCYXNV-CVEARBPZSA-N. The full InChI is InChI=1S/C20H30ClN3O3/c21-18-3-1-2-4-19(18)27-12-9-23-20(25)15-5-6-16(22)14-24(13-15)17-7-10-26-11-8-17/h1-4,15-17H,5-14,22H2,(H,23,25)/t15-,16+/m1/s1.
What are the key properties of (3R,6S)-6-amino-N-[2-(2-chlorophenoxy)ethyl]-1-(oxan-4-yl)azepane-3-carboxamide?
(3R,6S)-6-amino-N-[2-(2-chlorophenoxy)ethyl]-1-(oxan-4-yl)azepane-3-carboxamide has a molecular weight of 395.93 g/mol, XLogP of 2.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-6-amino-N-[2-(2-chlorophenoxy)ethyl]-1-(oxan-4-yl)azepane-3-carboxamide is sourced from PubChem (CID 165427351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).