4-(azepan-1-yl)-N-[3-(pyrrolidin-1-ylmethyl)phenyl]butanamide

C21H33N3O — CID 131936661

IUPAC4-(azepan-1-yl)-N-[3-(pyrrolidin-1-ylmethyl)phenyl]butanamide
SMILESO=C(CCCN1CCCCCC1)Nc1cccc(CN2CCCC2)c1
InChIInChI=1S/C21H33N3O/c25-21(11-8-16-23-12-3-1-2-4-13-23)22-20-10-7-9-19(17-20)18-24-14-5-6-15-24/h7,9-10,17H,1-6,8,11-16,18H2,(H,22,25)
InChIKeyONSFAJNZWCGELM-UHFFFAOYSA-N
MW343.51 g/mol
LogP3.88
Rot. Bonds7

About 4-(azepan-1-yl)-N-[3-(pyrrolidin-1-ylmethyl)phenyl]butanamide

4-(azepan-1-yl)-N-[3-(pyrrolidin-1-ylmethyl)phenyl]butanamide (PubChem CID 131936661) has the molecular formula C21H33N3O and a molecular weight of 343.51 g/mol. Its IUPAC name is 4-(azepan-1-yl)-N-[3-(pyrrolidin-1-ylmethyl)phenyl]butanamide.

Molecular Properties

Compound Name4-(azepan-1-yl)-N-[3-(pyrrolidin-1-ylmethyl)phenyl]butanamide
PubChem CID131936661
Molecular FormulaC21H33N3O
Molecular Weight343.51 g/mol
Exact Mass343.26
IUPAC Name4-(azepan-1-yl)-N-[3-(pyrrolidin-1-ylmethyl)phenyl]butanamide
SMILESO=C(CCCN1CCCCCC1)Nc1cccc(CN2CCCC2)c1
InChIInChI=1S/C21H33N3O/c25-21(11-8-16-23-12-3-1-2-4-13-23)22-20-10-7-9-19(17-20)18-24-14-5-6-15-24/h7,9-10,17H,1-6,8,11-16,18H2,(H,22,25)
InChIKeyONSFAJNZWCGELM-UHFFFAOYSA-N
XLogP3.88
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.51
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(methylamino)-N-[3-(piperidin-1-ylmethyl)phenyl]butanamide;dihydrochloride
CID 119852953
N-[3-(pyrrolidin-1-ylmethyl)phenyl]butanamide
CID 60755428
N-(3-aminophenyl)-4-(azocan-1-yl)butanamide
CID 28799889
3-pyrazol-1-yl-N-[3-(pyrrolidin-1-ylmethyl)phenyl]propanamide
CID 46339350
4-amino-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]butanamide
CID 119902624
2-(methylamino)-N-[3-(pyrrolidin-1-ylmethyl)phenyl]acetamide
CID 43704904
N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]octanamide
CID 60580118
3-(1-methylpyrazol-4-yl)-N-[3-(pyrrolidin-1-ylmethyl)phenyl]propanamide
CID 131933215
2-[2-oxo-2-[3-(pyrrolidin-1-ylmethyl)anilino]ethoxy]acetic acid
CID 61326883
N-[3-(pyrrolidin-1-ylmethyl)phenyl]-3-(4-sulfamoylphenyl)propanamide
CID 46410718
3-(benzenesulfonamido)-N-[3-(pyrrolidin-1-ylmethyl)phenyl]propanamide
CID 46417093
2-(4-nitrophenyl)-N-[3-(piperidin-1-ylmethyl)phenyl]acetamide
CID 34454824

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-N-[3-(pyrrolidin-1-ylmethyl)phenyl]butanamide?
The IUPAC name of 4-(azepan-1-yl)-N-[3-(pyrrolidin-1-ylmethyl)phenyl]butanamide (CID 131936661) is 4-(azepan-1-yl)-N-[3-(pyrrolidin-1-ylmethyl)phenyl]butanamide.
What is the SMILES notation for 4-(azepan-1-yl)-N-[3-(pyrrolidin-1-ylmethyl)phenyl]butanamide?
The canonical SMILES for 4-(azepan-1-yl)-N-[3-(pyrrolidin-1-ylmethyl)phenyl]butanamide is O=C(CCCN1CCCCCC1)Nc1cccc(CN2CCCC2)c1.
What is the InChIKey of 4-(azepan-1-yl)-N-[3-(pyrrolidin-1-ylmethyl)phenyl]butanamide?
The InChIKey is ONSFAJNZWCGELM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O/c25-21(11-8-16-23-12-3-1-2-4-13-23)22-20-10-7-9-19(17-20)18-24-14-5-6-15-24/h7,9-10,17H,1-6,8,11-16,18H2,(H,22,25).
What are the key properties of 4-(azepan-1-yl)-N-[3-(pyrrolidin-1-ylmethyl)phenyl]butanamide?
4-(azepan-1-yl)-N-[3-(pyrrolidin-1-ylmethyl)phenyl]butanamide has a molecular weight of 343.51 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-yl)-N-[3-(pyrrolidin-1-ylmethyl)phenyl]butanamide is sourced from PubChem (CID 131936661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).