N-(1-amino-2-methylpropan-2-yl)-3-(carbamoylamino)-3-(3-phenoxyphenyl)propanamide;hydrochloride

C20H27ClN4O3 — CID 119522332

IUPACN-(1-amino-2-methylpropan-2-yl)-3-(carbamoylamino)-3-(3-phenoxyphenyl)propanamide;hydrochloride
SMILESCC(C)(CN)NC(=O)CC(NC(N)=O)c1cccc(Oc2ccccc2)c1.Cl
InChIInChI=1S/C20H26N4O3.ClH/c1-20(2,13-21)24-18(25)12-17(23-19(22)26)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15;/h3-11,17H,12-13,21H2,1-2H3,(H,24,25)(H3,22,23,26);1H
InChIKeyBLDDEYVNYSTLMN-UHFFFAOYSA-N
MW406.91 g/mol
LogP2.85
Rot. Bonds8

About N-(1-amino-2-methylpropan-2-yl)-3-(carbamoylamino)-3-(3-phenoxyphenyl)propanamide;hydrochloride

N-(1-amino-2-methylpropan-2-yl)-3-(carbamoylamino)-3-(3-phenoxyphenyl)propanamide;hydrochloride (PubChem CID 119522332) has the molecular formula C20H27ClN4O3 and a molecular weight of 406.91 g/mol. Its IUPAC name is N-(1-amino-2-methylpropan-2-yl)-3-(carbamoylamino)-3-(3-phenoxyphenyl)propanamide;hydrochloride.

Molecular Properties

Compound NameN-(1-amino-2-methylpropan-2-yl)-3-(carbamoylamino)-3-(3-phenoxyphenyl)propanamide;hydrochloride
PubChem CID119522332
Molecular FormulaC20H27ClN4O3
Molecular Weight406.91 g/mol
Exact Mass406.18
IUPAC NameN-(1-amino-2-methylpropan-2-yl)-3-(carbamoylamino)-3-(3-phenoxyphenyl)propanamide;hydrochloride
SMILESCC(C)(CN)NC(=O)CC(NC(N)=O)c1cccc(Oc2ccccc2)c1.Cl
InChIInChI=1S/C20H26N4O3.ClH/c1-20(2,13-21)24-18(25)12-17(23-19(22)26)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15;/h3-11,17H,12-13,21H2,1-2H3,(H,24,25)(H3,22,23,26);1H
InChIKeyBLDDEYVNYSTLMN-UHFFFAOYSA-N
XLogP2.85
TPSA119.47 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.91
LogP ≤ 52.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(aminomethyl)pentan-3-yl]-3-(carbamoylamino)-3-(3-phenoxyphenyl)propanamide
CID 119569555
N-(3-aminobutyl)-3-(carbamoylamino)-3-(3-phenoxyphenyl)propanamide
CID 119496074
N-(1-aminopropan-2-yl)-3-(carbamoylamino)-N-methyl-3-(3-phenoxyphenyl)propanamide;hydrochloride
CID 119582328
N-(2-amino-2-ethylbutyl)-3-(carbamoylamino)-3-(3-phenoxyphenyl)propanamide
CID 119640789
(3S)-3-(carbamoylamino)-N-cyclopentyl-3-(3-phenoxyphenyl)propanamide
CID 9215141
3-(carbamoylamino)-N-[3-(methylamino)propyl]-3-(3-phenoxyphenyl)propanamide
CID 119430711
(2-amino-2-oxoethyl) (3R)-3-(carbamoylamino)-3-(3-phenoxyphenyl)propanoate
CID 8008898
(3R)-3-(carbamoylamino)-N-(4-ethylphenyl)-3-(3-phenoxyphenyl)propanamide
CID 9213620
(3R)-3-(carbamoylamino)-3-(3-phenoxyphenyl)-N-piperidin-1-ylpropanamide
CID 9271549
(3R)-3-(carbamoylamino)-N-(3-chlorophenyl)-3-(3-phenoxyphenyl)propanamide
CID 9412253
(3S)-3-(carbamoylamino)-N-(3-methylsulfanylphenyl)-3-(3-phenoxyphenyl)propanamide
CID 9402974
3-(carbamoylamino)-N-[(2-fluorophenyl)methyl]-3-(3-phenoxyphenyl)propanamide
CID 42908374

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-2-methylpropan-2-yl)-3-(carbamoylamino)-3-(3-phenoxyphenyl)propanamide;hydrochloride?
The IUPAC name of N-(1-amino-2-methylpropan-2-yl)-3-(carbamoylamino)-3-(3-phenoxyphenyl)propanamide;hydrochloride (CID 119522332) is N-(1-amino-2-methylpropan-2-yl)-3-(carbamoylamino)-3-(3-phenoxyphenyl)propanamide;hydrochloride.
What is the SMILES notation for N-(1-amino-2-methylpropan-2-yl)-3-(carbamoylamino)-3-(3-phenoxyphenyl)propanamide;hydrochloride?
The canonical SMILES for N-(1-amino-2-methylpropan-2-yl)-3-(carbamoylamino)-3-(3-phenoxyphenyl)propanamide;hydrochloride is CC(C)(CN)NC(=O)CC(NC(N)=O)c1cccc(Oc2ccccc2)c1.Cl.
What is the InChIKey of N-(1-amino-2-methylpropan-2-yl)-3-(carbamoylamino)-3-(3-phenoxyphenyl)propanamide;hydrochloride?
The InChIKey is BLDDEYVNYSTLMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O3.ClH/c1-20(2,13-21)24-18(25)12-17(23-19(22)26)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15;/h3-11,17H,12-13,21H2,1-2H3,(H,24,25)(H3,22,23,26);1H.
What are the key properties of N-(1-amino-2-methylpropan-2-yl)-3-(carbamoylamino)-3-(3-phenoxyphenyl)propanamide;hydrochloride?
N-(1-amino-2-methylpropan-2-yl)-3-(carbamoylamino)-3-(3-phenoxyphenyl)propanamide;hydrochloride has a molecular weight of 406.91 g/mol, XLogP of 2.85, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-2-methylpropan-2-yl)-3-(carbamoylamino)-3-(3-phenoxyphenyl)propanamide;hydrochloride is sourced from PubChem (CID 119522332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).