3-(carbamoylamino)-N-methyl-3-(3-phenoxyphenyl)-N-pyrrolidin-3-ylpropanamide;hydrochloride

C21H27ClN4O3 — CID 119551193

IUPAC3-(carbamoylamino)-N-methyl-3-(3-phenoxyphenyl)-N-pyrrolidin-3-ylpropanamide;hydrochloride
SMILESCN(C(=O)CC(NC(N)=O)c1cccc(Oc2ccccc2)c1)C1CCNC1.Cl
InChIInChI=1S/C21H26N4O3.ClH/c1-25(16-10-11-23-14-16)20(26)13-19(24-21(22)27)15-6-5-9-18(12-15)28-17-7-3-2-4-8-17;/h2-9,12,16,19,23H,10-11,13-14H2,1H3,(H3,22,24,27);1H
InChIKeyVOPKEGBWUVFBBA-UHFFFAOYSA-N
MW418.93 g/mol
LogP2.82
Rot. Bonds7

About 3-(carbamoylamino)-N-methyl-3-(3-phenoxyphenyl)-N-pyrrolidin-3-ylpropanamide;hydrochloride

3-(carbamoylamino)-N-methyl-3-(3-phenoxyphenyl)-N-pyrrolidin-3-ylpropanamide;hydrochloride (PubChem CID 119551193) has the molecular formula C21H27ClN4O3 and a molecular weight of 418.93 g/mol. Its IUPAC name is 3-(carbamoylamino)-N-methyl-3-(3-phenoxyphenyl)-N-pyrrolidin-3-ylpropanamide;hydrochloride.

Molecular Properties

Compound Name3-(carbamoylamino)-N-methyl-3-(3-phenoxyphenyl)-N-pyrrolidin-3-ylpropanamide;hydrochloride
PubChem CID119551193
Molecular FormulaC21H27ClN4O3
Molecular Weight418.93 g/mol
Exact Mass418.18
IUPAC Name3-(carbamoylamino)-N-methyl-3-(3-phenoxyphenyl)-N-pyrrolidin-3-ylpropanamide;hydrochloride
SMILESCN(C(=O)CC(NC(N)=O)c1cccc(Oc2ccccc2)c1)C1CCNC1.Cl
InChIInChI=1S/C21H26N4O3.ClH/c1-25(16-10-11-23-14-16)20(26)13-19(24-21(22)27)15-6-5-9-18(12-15)28-17-7-3-2-4-8-17;/h2-9,12,16,19,23H,10-11,13-14H2,1H3,(H3,22,24,27);1H
InChIKeyVOPKEGBWUVFBBA-UHFFFAOYSA-N
XLogP2.82
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.93
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-(carbamoylamino)-3-(3-phenoxyphenyl)-N-pyrrolidin-3-ylpropanamide;hydrochloride
CID 119450732
N-(1-aminopropan-2-yl)-3-(carbamoylamino)-N-methyl-3-(3-phenoxyphenyl)propanamide;hydrochloride
CID 119582328
3-acetamido-N-methyl-3-phenyl-N-piperidin-4-ylpropanamide;hydrochloride
CID 119442701
(3S)-3-(carbamoylamino)-N-cyclopentyl-3-(3-phenoxyphenyl)propanamide
CID 9215141
3-(carbamoylamino)-N-(2-methylcyclohexyl)-3-(3-phenoxyphenyl)propanamide
CID 43005467
[3-(1,4-diazepan-1-yl)-3-oxo-1-(3-phenoxyphenyl)propyl]urea;hydrochloride
CID 119415336
(3R)-3-(carbamoylamino)-3-(3-phenoxyphenyl)-N-piperidin-1-ylpropanamide
CID 9271549
N-(1-amino-2-methylpropan-2-yl)-3-(carbamoylamino)-3-(3-phenoxyphenyl)propanamide;hydrochloride
CID 119522332
(2-amino-2-oxoethyl) (3R)-3-(carbamoylamino)-3-(3-phenoxyphenyl)propanoate
CID 8008898
N-(3-aminobutyl)-3-(carbamoylamino)-3-(3-phenoxyphenyl)propanamide
CID 119496074
3-acetamido-N-methyl-3-(4-methylphenyl)-N-pyrrolidin-3-ylpropanamide;hydrochloride
CID 119553846
N-[3-(aminomethyl)pentan-3-yl]-3-(carbamoylamino)-3-(3-phenoxyphenyl)propanamide
CID 119569555

Frequently Asked Questions

What is the IUPAC name of 3-(carbamoylamino)-N-methyl-3-(3-phenoxyphenyl)-N-pyrrolidin-3-ylpropanamide;hydrochloride?
The IUPAC name of 3-(carbamoylamino)-N-methyl-3-(3-phenoxyphenyl)-N-pyrrolidin-3-ylpropanamide;hydrochloride (CID 119551193) is 3-(carbamoylamino)-N-methyl-3-(3-phenoxyphenyl)-N-pyrrolidin-3-ylpropanamide;hydrochloride.
What is the SMILES notation for 3-(carbamoylamino)-N-methyl-3-(3-phenoxyphenyl)-N-pyrrolidin-3-ylpropanamide;hydrochloride?
The canonical SMILES for 3-(carbamoylamino)-N-methyl-3-(3-phenoxyphenyl)-N-pyrrolidin-3-ylpropanamide;hydrochloride is CN(C(=O)CC(NC(N)=O)c1cccc(Oc2ccccc2)c1)C1CCNC1.Cl.
What is the InChIKey of 3-(carbamoylamino)-N-methyl-3-(3-phenoxyphenyl)-N-pyrrolidin-3-ylpropanamide;hydrochloride?
The InChIKey is VOPKEGBWUVFBBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3.ClH/c1-25(16-10-11-23-14-16)20(26)13-19(24-21(22)27)15-6-5-9-18(12-15)28-17-7-3-2-4-8-17;/h2-9,12,16,19,23H,10-11,13-14H2,1H3,(H3,22,24,27);1H.
What are the key properties of 3-(carbamoylamino)-N-methyl-3-(3-phenoxyphenyl)-N-pyrrolidin-3-ylpropanamide;hydrochloride?
3-(carbamoylamino)-N-methyl-3-(3-phenoxyphenyl)-N-pyrrolidin-3-ylpropanamide;hydrochloride has a molecular weight of 418.93 g/mol, XLogP of 2.82, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carbamoylamino)-N-methyl-3-(3-phenoxyphenyl)-N-pyrrolidin-3-ylpropanamide;hydrochloride is sourced from PubChem (CID 119551193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).