N-[3-[(3-aminobutanoylamino)methyl]phenyl]-3-methylbutanamide;hydrochloride

C16H26ClN3O2 — CID 119745470

IUPACN-[3-[(3-aminobutanoylamino)methyl]phenyl]-3-methylbutanamide;hydrochloride
SMILESCC(C)CC(=O)Nc1cccc(CNC(=O)CC(C)N)c1.Cl
InChIInChI=1S/C16H25N3O2.ClH/c1-11(2)7-16(21)19-14-6-4-5-13(9-14)10-18-15(20)8-12(3)17;/h4-6,9,11-12H,7-8,10,17H2,1-3H3,(H,18,20)(H,19,21);1H
InChIKeyCVVFUYVCIDGEPB-UHFFFAOYSA-N
MW327.86 g/mol
LogP2.45
Rot. Bonds7

About N-[3-[(3-aminobutanoylamino)methyl]phenyl]-3-methylbutanamide;hydrochloride

N-[3-[(3-aminobutanoylamino)methyl]phenyl]-3-methylbutanamide;hydrochloride (PubChem CID 119745470) has the molecular formula C16H26ClN3O2 and a molecular weight of 327.86 g/mol. Its IUPAC name is N-[3-[(3-aminobutanoylamino)methyl]phenyl]-3-methylbutanamide;hydrochloride.

Molecular Properties

Compound NameN-[3-[(3-aminobutanoylamino)methyl]phenyl]-3-methylbutanamide;hydrochloride
PubChem CID119745470
Molecular FormulaC16H26ClN3O2
Molecular Weight327.86 g/mol
Exact Mass327.17
IUPAC NameN-[3-[(3-aminobutanoylamino)methyl]phenyl]-3-methylbutanamide;hydrochloride
SMILESCC(C)CC(=O)Nc1cccc(CNC(=O)CC(C)N)c1.Cl
InChIInChI=1S/C16H25N3O2.ClH/c1-11(2)7-16(21)19-14-6-4-5-13(9-14)10-18-15(20)8-12(3)17;/h4-6,9,11-12H,7-8,10,17H2,1-3H3,(H,18,20)(H,19,21);1H
InChIKeyCVVFUYVCIDGEPB-UHFFFAOYSA-N
XLogP2.45
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.86
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-[(3-aminopropanoylamino)methyl]phenyl]-3-methylbutanamide;hydrochloride
CID 119301478
N-[3-[[[2-(4-aminophenyl)acetyl]amino]methyl]phenyl]-3-methylbutanamide
CID 119745433
N-[3-(ethylaminomethyl)phenyl]-3-methylbutanamide
CID 43601133
1-amino-N-[[3-(3-methylbutanoylamino)phenyl]methyl]cyclopentane-1-carboxamide;hydrochloride
CID 119301492
3-amino-N-[3-[(dimethylamino)methyl]phenyl]butanamide;dihydrochloride
CID 119853186
2-[3-(3-aminobutanoylamino)phenyl]acetic acid
CID 65349953
3-amino-N-[(3-chlorophenyl)methyl]butanamide;hydrochloride
CID 119673570
N-[3-[[(2-amino-2-phenylpropanoyl)amino]methyl]phenyl]-3-methylbutanamide
CID 120589998
N-[3-[[(N,N'-dimethylcarbamimidoyl)amino]methyl]phenyl]-3-methylbutanamide;hydroiodide
CID 110918783
3-amino-N-[3-(carbamoylamino)phenyl]butanamide;hydrochloride
CID 119702026
3-amino-N-[(3-methoxyphenyl)methyl]butanamide;hydrochloride
CID 119678228
3-methyl-N-[3-[[[N'-methyl-N-(3-methylbutan-2-yl)carbamimidoyl]amino]methyl]phenyl]butanamide
CID 111003001

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3-aminobutanoylamino)methyl]phenyl]-3-methylbutanamide;hydrochloride?
The IUPAC name of N-[3-[(3-aminobutanoylamino)methyl]phenyl]-3-methylbutanamide;hydrochloride (CID 119745470) is N-[3-[(3-aminobutanoylamino)methyl]phenyl]-3-methylbutanamide;hydrochloride.
What is the SMILES notation for N-[3-[(3-aminobutanoylamino)methyl]phenyl]-3-methylbutanamide;hydrochloride?
The canonical SMILES for N-[3-[(3-aminobutanoylamino)methyl]phenyl]-3-methylbutanamide;hydrochloride is CC(C)CC(=O)Nc1cccc(CNC(=O)CC(C)N)c1.Cl.
What is the InChIKey of N-[3-[(3-aminobutanoylamino)methyl]phenyl]-3-methylbutanamide;hydrochloride?
The InChIKey is CVVFUYVCIDGEPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2.ClH/c1-11(2)7-16(21)19-14-6-4-5-13(9-14)10-18-15(20)8-12(3)17;/h4-6,9,11-12H,7-8,10,17H2,1-3H3,(H,18,20)(H,19,21);1H.
What are the key properties of N-[3-[(3-aminobutanoylamino)methyl]phenyl]-3-methylbutanamide;hydrochloride?
N-[3-[(3-aminobutanoylamino)methyl]phenyl]-3-methylbutanamide;hydrochloride has a molecular weight of 327.86 g/mol, XLogP of 2.45, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3-aminobutanoylamino)methyl]phenyl]-3-methylbutanamide;hydrochloride is sourced from PubChem (CID 119745470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).