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

C23H32Cl2N4O2 — CID 120595365

IUPAC2-amino-N-[4-[[2-(azepan-1-yl)acetyl]amino]phenyl]-2-phenylpropanamide;dihydrochloride
SMILESCC(N)(C(=O)Nc1ccc(NC(=O)CN2CCCCCC2)cc1)c1ccccc1.Cl.Cl
InChIInChI=1S/C23H30N4O2.2ClH/c1-23(24,18-9-5-4-6-10-18)22(29)26-20-13-11-19(12-14-20)25-21(28)17-27-15-7-2-3-8-16-27;;/h4-6,9-14H,2-3,7-8,15-17,24H2,1H3,(H,25,28)(H,26,29);2*1H
InChIKeyPBONENBTISCNFJ-UHFFFAOYSA-N
MW467.44 g/mol
LogP4.16
Rot. Bonds6

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

2-amino-N-[4-[[2-(azepan-1-yl)acetyl]amino]phenyl]-2-phenylpropanamide;dihydrochloride (PubChem CID 120595365) has the molecular formula C23H32Cl2N4O2 and a molecular weight of 467.44 g/mol. Its IUPAC name is 2-amino-N-[4-[[2-(azepan-1-yl)acetyl]amino]phenyl]-2-phenylpropanamide;dihydrochloride.

Molecular Properties

Compound Name2-amino-N-[4-[[2-(azepan-1-yl)acetyl]amino]phenyl]-2-phenylpropanamide;dihydrochloride
PubChem CID120595365
Molecular FormulaC23H32Cl2N4O2
Molecular Weight467.44 g/mol
Exact Mass466.19
IUPAC Name2-amino-N-[4-[[2-(azepan-1-yl)acetyl]amino]phenyl]-2-phenylpropanamide;dihydrochloride
SMILESCC(N)(C(=O)Nc1ccc(NC(=O)CN2CCCCCC2)cc1)c1ccccc1.Cl.Cl
InChIInChI=1S/C23H30N4O2.2ClH/c1-23(24,18-9-5-4-6-10-18)22(29)26-20-13-11-19(12-14-20)25-21(28)17-27-15-7-2-3-8-16-27;;/h4-6,9-14H,2-3,7-8,15-17,24H2,1H3,(H,25,28)(H,26,29);2*1H
InChIKeyPBONENBTISCNFJ-UHFFFAOYSA-N
XLogP4.16
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.44
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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2-(azepan-1-yl)-N-(4-phenoxyphenyl)acetamide chloride
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2-amino-N-[3-chloro-4-(piperidine-1-carbonyl)phenyl]-2-phenylpropanamide;hydrochloride
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1-[2-(4-tert-butylanilino)-2-oxoethyl]piperidine-4-carboxylic acid;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[4-[[2-(azepan-1-yl)acetyl]amino]phenyl]-2-phenylpropanamide;dihydrochloride?
The IUPAC name of 2-amino-N-[4-[[2-(azepan-1-yl)acetyl]amino]phenyl]-2-phenylpropanamide;dihydrochloride (CID 120595365) is 2-amino-N-[4-[[2-(azepan-1-yl)acetyl]amino]phenyl]-2-phenylpropanamide;dihydrochloride.
What is the SMILES notation for 2-amino-N-[4-[[2-(azepan-1-yl)acetyl]amino]phenyl]-2-phenylpropanamide;dihydrochloride?
The canonical SMILES for 2-amino-N-[4-[[2-(azepan-1-yl)acetyl]amino]phenyl]-2-phenylpropanamide;dihydrochloride is CC(N)(C(=O)Nc1ccc(NC(=O)CN2CCCCCC2)cc1)c1ccccc1.Cl.Cl.
What is the InChIKey of 2-amino-N-[4-[[2-(azepan-1-yl)acetyl]amino]phenyl]-2-phenylpropanamide;dihydrochloride?
The InChIKey is PBONENBTISCNFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O2.2ClH/c1-23(24,18-9-5-4-6-10-18)22(29)26-20-13-11-19(12-14-20)25-21(28)17-27-15-7-2-3-8-16-27;;/h4-6,9-14H,2-3,7-8,15-17,24H2,1H3,(H,25,28)(H,26,29);2*1H.
What are the key properties of 2-amino-N-[4-[[2-(azepan-1-yl)acetyl]amino]phenyl]-2-phenylpropanamide;dihydrochloride?
2-amino-N-[4-[[2-(azepan-1-yl)acetyl]amino]phenyl]-2-phenylpropanamide;dihydrochloride has a molecular weight of 467.44 g/mol, XLogP of 4.16, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[4-[[2-(azepan-1-yl)acetyl]amino]phenyl]-2-phenylpropanamide;dihydrochloride is sourced from PubChem (CID 120595365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).