2-(azepan-1-yl)-N-[[2-(2-methoxyethylamino)phenyl]methyl]propanamide

C19H31N3O2 — CID 71916980

IUPAC2-(azepan-1-yl)-N-[[2-(2-methoxyethylamino)phenyl]methyl]propanamide
SMILESCOCCNc1ccccc1CNC(=O)C(C)N1CCCCCC1
InChIInChI=1S/C19H31N3O2/c1-16(22-12-7-3-4-8-13-22)19(23)21-15-17-9-5-6-10-18(17)20-11-14-24-2/h5-6,9-10,16,20H,3-4,7-8,11-15H2,1-2H3,(H,21,23)
InChIKeyNTOGAOJDDIGYAR-UHFFFAOYSA-N
MW333.48 g/mol
LogP2.63
Rot. Bonds8

About 2-(azepan-1-yl)-N-[[2-(2-methoxyethylamino)phenyl]methyl]propanamide

2-(azepan-1-yl)-N-[[2-(2-methoxyethylamino)phenyl]methyl]propanamide (PubChem CID 71916980) has the molecular formula C19H31N3O2 and a molecular weight of 333.48 g/mol. Its IUPAC name is 2-(azepan-1-yl)-N-[[2-(2-methoxyethylamino)phenyl]methyl]propanamide.

Molecular Properties

Compound Name2-(azepan-1-yl)-N-[[2-(2-methoxyethylamino)phenyl]methyl]propanamide
PubChem CID71916980
Molecular FormulaC19H31N3O2
Molecular Weight333.48 g/mol
Exact Mass333.24
IUPAC Name2-(azepan-1-yl)-N-[[2-(2-methoxyethylamino)phenyl]methyl]propanamide
SMILESCOCCNc1ccccc1CNC(=O)C(C)N1CCCCCC1
InChIInChI=1S/C19H31N3O2/c1-16(22-12-7-3-4-8-13-22)19(23)21-15-17-9-5-6-10-18(17)20-11-14-24-2/h5-6,9-10,16,20H,3-4,7-8,11-15H2,1-2H3,(H,21,23)
InChIKeyNTOGAOJDDIGYAR-UHFFFAOYSA-N
XLogP2.63
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-chlorophenyl)methyl]-2-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]propanamide
CID 24507244
1-[(2S)-3,3-dimethylbutan-2-yl]-3-[[2-(2-methoxyethylamino)phenyl]methyl]urea
CID 97068849
1-[(2R)-3,3-dimethylbutan-2-yl]-3-[[2-(2-methoxyethylamino)phenyl]methyl]urea
CID 97068850
N-[[2-(2-methoxyethylamino)phenyl]methyl]-2-(methylamino)acetamide;hydrochloride
CID 120704967
4-[[[2-(2-methoxyethylamino)phenyl]methylcarbamoylamino]methyl]benzoic acid
CID 122020245
2-(azepan-1-yl)-N-[(4-methoxyphenyl)methyl]propanamide
CID 42997740
(2R)-2-(azocan-1-yl)-N-[(4-methoxyphenyl)methyl]propanamide
CID 2539196
(2R)-2-(4-benzylpiperazin-1-yl)-N-(2-methoxyethyl)propanamide
CID 9275184
N-[2-(aminomethyl)phenyl]-2-(azocan-1-yl)propanamide
CID 43211808
(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methoxyethyl)propanamide
CID 9248289
N-[[2-(azepan-1-ylmethyl)phenyl]methyl]-2-(2-methoxyethylamino)acetamide
CID 119869683
(2R)-2-(azocan-1-yl)-N-(2-propan-2-ylphenyl)propanamide
CID 9460394

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-N-[[2-(2-methoxyethylamino)phenyl]methyl]propanamide?
The IUPAC name of 2-(azepan-1-yl)-N-[[2-(2-methoxyethylamino)phenyl]methyl]propanamide (CID 71916980) is 2-(azepan-1-yl)-N-[[2-(2-methoxyethylamino)phenyl]methyl]propanamide.
What is the SMILES notation for 2-(azepan-1-yl)-N-[[2-(2-methoxyethylamino)phenyl]methyl]propanamide?
The canonical SMILES for 2-(azepan-1-yl)-N-[[2-(2-methoxyethylamino)phenyl]methyl]propanamide is COCCNc1ccccc1CNC(=O)C(C)N1CCCCCC1.
What is the InChIKey of 2-(azepan-1-yl)-N-[[2-(2-methoxyethylamino)phenyl]methyl]propanamide?
The InChIKey is NTOGAOJDDIGYAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O2/c1-16(22-12-7-3-4-8-13-22)19(23)21-15-17-9-5-6-10-18(17)20-11-14-24-2/h5-6,9-10,16,20H,3-4,7-8,11-15H2,1-2H3,(H,21,23).
What are the key properties of 2-(azepan-1-yl)-N-[[2-(2-methoxyethylamino)phenyl]methyl]propanamide?
2-(azepan-1-yl)-N-[[2-(2-methoxyethylamino)phenyl]methyl]propanamide has a molecular weight of 333.48 g/mol, XLogP of 2.63, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-N-[[2-(2-methoxyethylamino)phenyl]methyl]propanamide is sourced from PubChem (CID 71916980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).