4-amino-N-[4-(azepan-1-ylmethyl)phenyl]-3-methoxybutanamide

C18H29N3O2 — CID 120596131

IUPAC4-amino-N-[4-(azepan-1-ylmethyl)phenyl]-3-methoxybutanamide
SMILESCOC(CN)CC(=O)Nc1ccc(CN2CCCCCC2)cc1
InChIInChI=1S/C18H29N3O2/c1-23-17(13-19)12-18(22)20-16-8-6-15(7-9-16)14-21-10-4-2-3-5-11-21/h6-9,17H,2-5,10-14,19H2,1H3,(H,20,22)
InChIKeyCLYNRNYJLBCYCJ-UHFFFAOYSA-N
MW319.45 g/mol
LogP2.36
Rot. Bonds7

About 4-amino-N-[4-(azepan-1-ylmethyl)phenyl]-3-methoxybutanamide

4-amino-N-[4-(azepan-1-ylmethyl)phenyl]-3-methoxybutanamide (PubChem CID 120596131) has the molecular formula C18H29N3O2 and a molecular weight of 319.45 g/mol. Its IUPAC name is 4-amino-N-[4-(azepan-1-ylmethyl)phenyl]-3-methoxybutanamide.

Molecular Properties

Compound Name4-amino-N-[4-(azepan-1-ylmethyl)phenyl]-3-methoxybutanamide
PubChem CID120596131
Molecular FormulaC18H29N3O2
Molecular Weight319.45 g/mol
Exact Mass319.23
IUPAC Name4-amino-N-[4-(azepan-1-ylmethyl)phenyl]-3-methoxybutanamide
SMILESCOC(CN)CC(=O)Nc1ccc(CN2CCCCCC2)cc1
InChIInChI=1S/C18H29N3O2/c1-23-17(13-19)12-18(22)20-16-8-6-15(7-9-16)14-21-10-4-2-3-5-11-21/h6-9,17H,2-5,10-14,19H2,1H3,(H,20,22)
InChIKeyCLYNRNYJLBCYCJ-UHFFFAOYSA-N
XLogP2.36
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-3-methoxy-N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]butanamide
CID 120595204
4-amino-3-methoxy-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]butanamide;dihydrochloride
CID 120594872
4-amino-3-methoxy-N-(4-propylphenyl)butanamide
CID 103154337
4-amino-N-[4-(azepan-1-ylmethyl)phenyl]pentanamide
CID 120565116
4-amino-3-methoxy-N-[4-methyl-3-[(2-piperidin-1-ylacetyl)amino]phenyl]butanamide;dihydrochloride
CID 120596003
4-amino-N-(4-hydroxyphenyl)-3-methoxybutanamide
CID 103154769
4-amino-3-methoxy-N-[4-[(2-morpholin-4-ylacetyl)amino]phenyl]butanamide;dihydrochloride
CID 120595053
4-amino-N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-methoxybutanamide
CID 120597557
2-(propan-2-ylamino)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]acetamide
CID 60671103
2-methyl-N-[4-(piperidin-1-ylmethyl)phenyl]propanamide
CID 935195
4-amino-3-methoxy-N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]butanamide
CID 120595212
2-amino-3-methoxy-N-[4-(pyrrolidin-1-ylmethyl)phenyl]propanamide
CID 81082842

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[4-(azepan-1-ylmethyl)phenyl]-3-methoxybutanamide?
The IUPAC name of 4-amino-N-[4-(azepan-1-ylmethyl)phenyl]-3-methoxybutanamide (CID 120596131) is 4-amino-N-[4-(azepan-1-ylmethyl)phenyl]-3-methoxybutanamide.
What is the SMILES notation for 4-amino-N-[4-(azepan-1-ylmethyl)phenyl]-3-methoxybutanamide?
The canonical SMILES for 4-amino-N-[4-(azepan-1-ylmethyl)phenyl]-3-methoxybutanamide is COC(CN)CC(=O)Nc1ccc(CN2CCCCCC2)cc1.
What is the InChIKey of 4-amino-N-[4-(azepan-1-ylmethyl)phenyl]-3-methoxybutanamide?
The InChIKey is CLYNRNYJLBCYCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O2/c1-23-17(13-19)12-18(22)20-16-8-6-15(7-9-16)14-21-10-4-2-3-5-11-21/h6-9,17H,2-5,10-14,19H2,1H3,(H,20,22).
What are the key properties of 4-amino-N-[4-(azepan-1-ylmethyl)phenyl]-3-methoxybutanamide?
4-amino-N-[4-(azepan-1-ylmethyl)phenyl]-3-methoxybutanamide has a molecular weight of 319.45 g/mol, XLogP of 2.36, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[4-(azepan-1-ylmethyl)phenyl]-3-methoxybutanamide is sourced from PubChem (CID 120596131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).