N-[3-[[(2-amino-2-phenylpropanoyl)amino]methyl]phenyl]-3-methylbutanamide

C21H27N3O2 — CID 120589998

IUPACN-[3-[[(2-amino-2-phenylpropanoyl)amino]methyl]phenyl]-3-methylbutanamide
SMILESCC(C)CC(=O)Nc1cccc(CNC(=O)C(C)(N)c2ccccc2)c1
InChIInChI=1S/C21H27N3O2/c1-15(2)12-19(25)24-18-11-7-8-16(13-18)14-23-20(26)21(3,22)17-9-5-4-6-10-17/h4-11,13,15H,12,14,22H2,1-3H3,(H,23,26)(H,24,25)
InChIKeyWTBHHGXNPNVBHG-UHFFFAOYSA-N
MW353.47 g/mol
LogP3.16
Rot. Bonds7

About N-[3-[[(2-amino-2-phenylpropanoyl)amino]methyl]phenyl]-3-methylbutanamide

N-[3-[[(2-amino-2-phenylpropanoyl)amino]methyl]phenyl]-3-methylbutanamide (PubChem CID 120589998) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is N-[3-[[(2-amino-2-phenylpropanoyl)amino]methyl]phenyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[3-[[(2-amino-2-phenylpropanoyl)amino]methyl]phenyl]-3-methylbutanamide
PubChem CID120589998
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC NameN-[3-[[(2-amino-2-phenylpropanoyl)amino]methyl]phenyl]-3-methylbutanamide
SMILESCC(C)CC(=O)Nc1cccc(CNC(=O)C(C)(N)c2ccccc2)c1
InChIInChI=1S/C21H27N3O2/c1-15(2)12-19(25)24-18-11-7-8-16(13-18)14-23-20(26)21(3,22)17-9-5-4-6-10-17/h4-11,13,15H,12,14,22H2,1-3H3,(H,23,26)(H,24,25)
InChIKeyWTBHHGXNPNVBHG-UHFFFAOYSA-N
XLogP3.16
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 53.16
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-[(3-aminobutanoylamino)methyl]phenyl]-3-methylbutanamide;hydrochloride
CID 119745470
N-[3-[[[2-(4-aminophenyl)acetyl]amino]methyl]phenyl]-3-methylbutanamide
CID 119745433
N-[3-(ethylaminomethyl)phenyl]-3-methylbutanamide
CID 43601133
N-[3-[[(2-methoxy-2-phenylacetyl)amino]methyl]phenyl]-3-methylbutanamide
CID 60589103
1-amino-N-[[3-(3-methylbutanoylamino)phenyl]methyl]cyclopentane-1-carboxamide;hydrochloride
CID 119301492
N-[3-[[(N,N'-dimethylcarbamimidoyl)amino]methyl]phenyl]-3-methylbutanamide;hydroiodide
CID 110918783
2-amino-2-phenyl-N-[(4-propan-2-ylphenyl)methyl]propanamide;hydrochloride
CID 120588462
(2S)-N-[(3-acetamidophenyl)methyl]-2-methoxy-2-phenylpropanamide
CID 95614299
N-[3-[[[N-[(3-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-methylbutanamide
CID 111176712
3-methyl-N-[3-[[[N'-methyl-N-(3-methylbutan-2-yl)carbamimidoyl]amino]methyl]phenyl]butanamide
CID 111003001
3-[[(2-amino-2-phenylpropanoyl)amino]methyl]-N-propylbenzamide
CID 120588630

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(2-amino-2-phenylpropanoyl)amino]methyl]phenyl]-3-methylbutanamide?
The IUPAC name of N-[3-[[(2-amino-2-phenylpropanoyl)amino]methyl]phenyl]-3-methylbutanamide (CID 120589998) is N-[3-[[(2-amino-2-phenylpropanoyl)amino]methyl]phenyl]-3-methylbutanamide.
What is the SMILES notation for N-[3-[[(2-amino-2-phenylpropanoyl)amino]methyl]phenyl]-3-methylbutanamide?
The canonical SMILES for N-[3-[[(2-amino-2-phenylpropanoyl)amino]methyl]phenyl]-3-methylbutanamide is CC(C)CC(=O)Nc1cccc(CNC(=O)C(C)(N)c2ccccc2)c1.
What is the InChIKey of N-[3-[[(2-amino-2-phenylpropanoyl)amino]methyl]phenyl]-3-methylbutanamide?
The InChIKey is WTBHHGXNPNVBHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-15(2)12-19(25)24-18-11-7-8-16(13-18)14-23-20(26)21(3,22)17-9-5-4-6-10-17/h4-11,13,15H,12,14,22H2,1-3H3,(H,23,26)(H,24,25).
What are the key properties of N-[3-[[(2-amino-2-phenylpropanoyl)amino]methyl]phenyl]-3-methylbutanamide?
N-[3-[[(2-amino-2-phenylpropanoyl)amino]methyl]phenyl]-3-methylbutanamide has a molecular weight of 353.47 g/mol, XLogP of 3.16, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(2-amino-2-phenylpropanoyl)amino]methyl]phenyl]-3-methylbutanamide is sourced from PubChem (CID 120589998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).