N-[3-[[2-(azepan-1-yl)acetyl]amino]phenyl]-4-(methylamino)butanamide;dihydrochloride

C19H32Cl2N4O2 — CID 119870392

IUPACN-[3-[[2-(azepan-1-yl)acetyl]amino]phenyl]-4-(methylamino)butanamide;dihydrochloride
SMILESCNCCCC(=O)Nc1cccc(NC(=O)CN2CCCCCC2)c1.Cl.Cl
InChIInChI=1S/C19H30N4O2.2ClH/c1-20-11-7-10-18(24)21-16-8-6-9-17(14-16)22-19(25)15-23-12-4-2-3-5-13-23;;/h6,8-9,14,20H,2-5,7,10-13,15H2,1H3,(H,21,24)(H,22,25);2*1H
InChIKeyLLVPIGUNBXEFNJ-UHFFFAOYSA-N
MW419.40 g/mol
LogP3.28
Rot. Bonds8

About N-[3-[[2-(azepan-1-yl)acetyl]amino]phenyl]-4-(methylamino)butanamide;dihydrochloride

N-[3-[[2-(azepan-1-yl)acetyl]amino]phenyl]-4-(methylamino)butanamide;dihydrochloride (PubChem CID 119870392) has the molecular formula C19H32Cl2N4O2 and a molecular weight of 419.40 g/mol. Its IUPAC name is N-[3-[[2-(azepan-1-yl)acetyl]amino]phenyl]-4-(methylamino)butanamide;dihydrochloride.

Molecular Properties

Compound NameN-[3-[[2-(azepan-1-yl)acetyl]amino]phenyl]-4-(methylamino)butanamide;dihydrochloride
PubChem CID119870392
Molecular FormulaC19H32Cl2N4O2
Molecular Weight419.40 g/mol
Exact Mass418.19
IUPAC NameN-[3-[[2-(azepan-1-yl)acetyl]amino]phenyl]-4-(methylamino)butanamide;dihydrochloride
SMILESCNCCCC(=O)Nc1cccc(NC(=O)CN2CCCCCC2)c1.Cl.Cl
InChIInChI=1S/C19H30N4O2.2ClH/c1-20-11-7-10-18(24)21-16-8-6-9-17(14-16)22-19(25)15-23-12-4-2-3-5-13-23;;/h6,8-9,14,20H,2-5,7,10-13,15H2,1H3,(H,21,24)(H,22,25);2*1H
InChIKeyLLVPIGUNBXEFNJ-UHFFFAOYSA-N
XLogP3.28
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.40
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(methylamino)-N-[3-(piperidin-1-ylmethyl)phenyl]butanamide;dihydrochloride
CID 119852953
N-[3-(azepan-1-yl)phenyl]-4-(methylamino)butanamide;dihydrochloride
CID 119892130
N-[3-[[2-(azepan-1-yl)acetyl]amino]phenyl]propanamide
CID 54814595
4-(methylamino)-N-(3-pyrrolidin-1-ylphenyl)butanamide
CID 54862533
1-amino-N-[3-[[2-(azepan-1-yl)acetyl]amino]phenyl]cyclohexane-1-carboxamide;dihydrochloride
CID 119870422
2-(azocan-1-yl)-N-(3-methylphenyl)acetamide
CID 2655272
N-[3-[[2-(azepan-1-yl)acetyl]amino]phenyl]-3-phenylpropanamide
CID 54814565
3-[[2-(azocan-1-yl)acetyl]amino]-N-methylbenzamide
CID 8679990
2-(azepan-1-yl)-N-(3-bromophenyl)acetamide
CID 2958639
N-(3-chlorophenyl)-2-pyrrolidin-1-ylacetamide;hydrochloride
CID 2917131
3-amino-N-[3-[[2-(azepan-1-yl)acetyl]amino]phenyl]butanamide
CID 119870425
2-(azocan-1-yl)-N-(3-methoxyphenyl)acetamide
CID 8583685

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-(azepan-1-yl)acetyl]amino]phenyl]-4-(methylamino)butanamide;dihydrochloride?
The IUPAC name of N-[3-[[2-(azepan-1-yl)acetyl]amino]phenyl]-4-(methylamino)butanamide;dihydrochloride (CID 119870392) is N-[3-[[2-(azepan-1-yl)acetyl]amino]phenyl]-4-(methylamino)butanamide;dihydrochloride.
What is the SMILES notation for N-[3-[[2-(azepan-1-yl)acetyl]amino]phenyl]-4-(methylamino)butanamide;dihydrochloride?
The canonical SMILES for N-[3-[[2-(azepan-1-yl)acetyl]amino]phenyl]-4-(methylamino)butanamide;dihydrochloride is CNCCCC(=O)Nc1cccc(NC(=O)CN2CCCCCC2)c1.Cl.Cl.
What is the InChIKey of N-[3-[[2-(azepan-1-yl)acetyl]amino]phenyl]-4-(methylamino)butanamide;dihydrochloride?
The InChIKey is LLVPIGUNBXEFNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O2.2ClH/c1-20-11-7-10-18(24)21-16-8-6-9-17(14-16)22-19(25)15-23-12-4-2-3-5-13-23;;/h6,8-9,14,20H,2-5,7,10-13,15H2,1H3,(H,21,24)(H,22,25);2*1H.
What are the key properties of N-[3-[[2-(azepan-1-yl)acetyl]amino]phenyl]-4-(methylamino)butanamide;dihydrochloride?
N-[3-[[2-(azepan-1-yl)acetyl]amino]phenyl]-4-(methylamino)butanamide;dihydrochloride has a molecular weight of 419.40 g/mol, XLogP of 3.28, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-(azepan-1-yl)acetyl]amino]phenyl]-4-(methylamino)butanamide;dihydrochloride is sourced from PubChem (CID 119870392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).