N-[2-(dimethylamino)ethyl]-2-[2-hydroxyethylcarbamoyl(3-methylbutyl)amino]-3-phenylpropanamide

C21H36N4O3 — CID 22723368

IUPACN-[2-(dimethylamino)ethyl]-2-[2-hydroxyethylcarbamoyl(3-methylbutyl)amino]-3-phenylpropanamide
SMILESCC(C)CCN(C(=O)NCCO)C(Cc1ccccc1)C(=O)NCCN(C)C
InChIInChI=1S/C21H36N4O3/c1-17(2)10-13-25(21(28)23-12-15-26)19(16-18-8-6-5-7-9-18)20(27)22-11-14-24(3)4/h5-9,17,19,26H,10-16H2,1-4H3,(H,22,27)(H,23,28)
InChIKeyCFZFWRXOMZRNAC-UHFFFAOYSA-N
MW392.54 g/mol
LogP1.33
Rot. Bonds12

About N-[2-(dimethylamino)ethyl]-2-[2-hydroxyethylcarbamoyl(3-methylbutyl)amino]-3-phenylpropanamide

N-[2-(dimethylamino)ethyl]-2-[2-hydroxyethylcarbamoyl(3-methylbutyl)amino]-3-phenylpropanamide (PubChem CID 22723368) has the molecular formula C21H36N4O3 and a molecular weight of 392.54 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-2-[2-hydroxyethylcarbamoyl(3-methylbutyl)amino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-2-[2-hydroxyethylcarbamoyl(3-methylbutyl)amino]-3-phenylpropanamide
PubChem CID22723368
Molecular FormulaC21H36N4O3
Molecular Weight392.54 g/mol
Exact Mass392.28
IUPAC NameN-[2-(dimethylamino)ethyl]-2-[2-hydroxyethylcarbamoyl(3-methylbutyl)amino]-3-phenylpropanamide
SMILESCC(C)CCN(C(=O)NCCO)C(Cc1ccccc1)C(=O)NCCN(C)C
InChIInChI=1S/C21H36N4O3/c1-17(2)10-13-25(21(28)23-12-15-26)19(16-18-8-6-5-7-9-18)20(27)22-11-14-24(3)4/h5-9,17,19,26H,10-16H2,1-4H3,(H,22,27)(H,23,28)
InChIKeyCFZFWRXOMZRNAC-UHFFFAOYSA-N
XLogP1.33
TPSA84.91 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.54
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl-[(2R)-1-(3-methylbutylamino)-1-oxo-3-phenylpropan-2-yl]carbamic acid
CID 68573466
(2R)-2-[benzyl(propanoyl)amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 100741850
2-[benzyl-[2-[benzyl(methylsulfonyl)amino]acetyl]amino]-N-(2-hydroxyethyl)-3-phenylpropanamide
CID 133213745
N-[(4-fluorophenyl)methyl]-2-methyl-N-[1-(3-methylbutylamino)-1-oxo-3-phenylpropan-2-yl]propanamide
CID 133214755
2-[(4-chlorophenyl)methyl-(2-phenylacetyl)amino]-N-(3-methylbutyl)-3-phenylpropanamide
CID 133214644
2-[benzyl-[2-[benzyl(methylsulfonyl)amino]acetyl]amino]-N-(3-methylbutyl)-3-phenylpropanamide
CID 133213770
N-benzyl-N-[(2S)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 100741860
(2S)-2-amino-N-(3-methylbutyl)-3-phenylpropanamide
CID 10399143
2-[acetyl-[(4-methoxyphenyl)methyl]amino]-N-(3-hydroxypropyl)-3-phenylpropanamide
CID 133236493
2-[benzyl-(2-phenylacetyl)amino]-N-(2-hydroxyethyl)propanamide
CID 133148954
(2R)-2-[[2-(2-methylphenyl)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 100745793
tert-butyl N-[(2R)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-(3-methylbutyl)amino]-3-(dimethylamino)-1-oxopropan-2-yl]carbamate
CID 54076470

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-2-[2-hydroxyethylcarbamoyl(3-methylbutyl)amino]-3-phenylpropanamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-2-[2-hydroxyethylcarbamoyl(3-methylbutyl)amino]-3-phenylpropanamide (CID 22723368) is N-[2-(dimethylamino)ethyl]-2-[2-hydroxyethylcarbamoyl(3-methylbutyl)amino]-3-phenylpropanamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-2-[2-hydroxyethylcarbamoyl(3-methylbutyl)amino]-3-phenylpropanamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-2-[2-hydroxyethylcarbamoyl(3-methylbutyl)amino]-3-phenylpropanamide is CC(C)CCN(C(=O)NCCO)C(Cc1ccccc1)C(=O)NCCN(C)C.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-2-[2-hydroxyethylcarbamoyl(3-methylbutyl)amino]-3-phenylpropanamide?
The InChIKey is CFZFWRXOMZRNAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O3/c1-17(2)10-13-25(21(28)23-12-15-26)19(16-18-8-6-5-7-9-18)20(27)22-11-14-24(3)4/h5-9,17,19,26H,10-16H2,1-4H3,(H,22,27)(H,23,28).
What are the key properties of N-[2-(dimethylamino)ethyl]-2-[2-hydroxyethylcarbamoyl(3-methylbutyl)amino]-3-phenylpropanamide?
N-[2-(dimethylamino)ethyl]-2-[2-hydroxyethylcarbamoyl(3-methylbutyl)amino]-3-phenylpropanamide has a molecular weight of 392.54 g/mol, XLogP of 1.33, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-2-[2-hydroxyethylcarbamoyl(3-methylbutyl)amino]-3-phenylpropanamide is sourced from PubChem (CID 22723368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).