benzyl-methyl-[2-[[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]ethyl]azanium

C22H29N4O2+ — CID 7215051

IUPACbenzyl-methyl-[2-[[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]ethyl]azanium
SMILESCc1ccc(N2C[C@@H](NC(=O)NCC[NH+](C)Cc3ccccc3)CC2=O)cc1
InChIInChI=1S/C22H28N4O2/c1-17-8-10-20(11-9-17)26-16-19(14-21(26)27)24-22(28)23-12-13-25(2)15-18-6-4-3-5-7-18/h3-11,19H,12-16H2,1-2H3,(H2,23,24,28)/p+1/t19-/m0/s1
InChIKeyGCNSUMLLYYQHPH-IBGZPJMESA-O
MW381.50 g/mol
LogP1.11
Rot. Bonds7

About benzyl-methyl-[2-[[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]ethyl]azanium

benzyl-methyl-[2-[[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]ethyl]azanium (PubChem CID 7215051) has the molecular formula C22H29N4O2+ and a molecular weight of 381.50 g/mol. Its IUPAC name is benzyl-methyl-[2-[[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]ethyl]azanium.

Molecular Properties

Compound Namebenzyl-methyl-[2-[[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]ethyl]azanium
PubChem CID7215051
Molecular FormulaC22H29N4O2+
Molecular Weight381.50 g/mol
Exact Mass381.23
IUPAC Namebenzyl-methyl-[2-[[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]ethyl]azanium
SMILESCc1ccc(N2C[C@@H](NC(=O)NCC[NH+](C)Cc3ccccc3)CC2=O)cc1
InChIInChI=1S/C22H28N4O2/c1-17-8-10-20(11-9-17)26-16-19(14-21(26)27)24-22(28)23-12-13-25(2)15-18-6-4-3-5-7-18/h3-11,19H,12-16H2,1-2H3,(H2,23,24,28)/p+1/t19-/m0/s1
InChIKeyGCNSUMLLYYQHPH-IBGZPJMESA-O
XLogP1.11
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-[benzyl(methyl)amino]ethyl]-3-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7215050
1-(2-chloroethyl)-3-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7513705
1-[2-(dimethylamino)ethyl]-3-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7513746
1-[(3S)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-3-(2-phenylethyl)urea
CID 7215297
1-(3-methylbutyl)-3-(5-oxo-1-phenylpyrrolidin-3-yl)urea
CID 43969243
1-butyl-3-[(3R)-5-oxo-1-phenylpyrrolidin-3-yl]urea
CID 7513301
1-(4-methylphenyl)-3-(5-oxo-1-phenylpyrrolidin-3-yl)urea
CID 43969282
N-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-4-phenylbutanamide
CID 7255054
1-[2-(2-methylindol-1-yl)ethyl]-3-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]urea
CID 43969488
1-[2-(diethylamino)ethyl]-3-[(3R)-5-oxo-1-phenylpyrrolidin-3-yl]urea
CID 7513356
1-(4-anilinophenyl)-3-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]urea
CID 43969485
1-[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-(2-phenylethyl)urea
CID 18572772

Frequently Asked Questions

What is the IUPAC name of benzyl-methyl-[2-[[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]ethyl]azanium?
The IUPAC name of benzyl-methyl-[2-[[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]ethyl]azanium (CID 7215051) is benzyl-methyl-[2-[[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]ethyl]azanium.
What is the SMILES notation for benzyl-methyl-[2-[[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]ethyl]azanium?
The canonical SMILES for benzyl-methyl-[2-[[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]ethyl]azanium is Cc1ccc(N2C[C@@H](NC(=O)NCC[NH+](C)Cc3ccccc3)CC2=O)cc1.
What is the InChIKey of benzyl-methyl-[2-[[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]ethyl]azanium?
The InChIKey is GCNSUMLLYYQHPH-IBGZPJMESA-O. The full InChI is InChI=1S/C22H28N4O2/c1-17-8-10-20(11-9-17)26-16-19(14-21(26)27)24-22(28)23-12-13-25(2)15-18-6-4-3-5-7-18/h3-11,19H,12-16H2,1-2H3,(H2,23,24,28)/p+1/t19-/m0/s1.
What are the key properties of benzyl-methyl-[2-[[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]ethyl]azanium?
benzyl-methyl-[2-[[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]ethyl]azanium has a molecular weight of 381.50 g/mol, XLogP of 1.11, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-methyl-[2-[[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]ethyl]azanium is sourced from PubChem (CID 7215051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).