methyl N-[4-[[(2S)-1-imidazol-1-ylpropan-2-yl]carbamoylamino]phenyl]carbamate

C15H19N5O3 — CID 95574102

IUPACmethyl N-[4-[[(2S)-1-imidazol-1-ylpropan-2-yl]carbamoylamino]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(NC(=O)N[C@@H](C)Cn2ccnc2)cc1
InChIInChI=1S/C15H19N5O3/c1-11(9-20-8-7-16-10-20)17-14(21)18-12-3-5-13(6-4-12)19-15(22)23-2/h3-8,10-11H,9H2,1-2H3,(H,19,22)(H2,17,18,21)/t11-/m0/s1
InChIKeyFVCDCCBKRFBPKM-NSHDSACASA-N
MW317.35 g/mol
LogP2.27
Rot. Bonds5

About methyl N-[4-[[(2S)-1-imidazol-1-ylpropan-2-yl]carbamoylamino]phenyl]carbamate

methyl N-[4-[[(2S)-1-imidazol-1-ylpropan-2-yl]carbamoylamino]phenyl]carbamate (PubChem CID 95574102) has the molecular formula C15H19N5O3 and a molecular weight of 317.35 g/mol. Its IUPAC name is methyl N-[4-[[(2S)-1-imidazol-1-ylpropan-2-yl]carbamoylamino]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[[(2S)-1-imidazol-1-ylpropan-2-yl]carbamoylamino]phenyl]carbamate
PubChem CID95574102
Molecular FormulaC15H19N5O3
Molecular Weight317.35 g/mol
Exact Mass317.15
IUPAC Namemethyl N-[4-[[(2S)-1-imidazol-1-ylpropan-2-yl]carbamoylamino]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(NC(=O)N[C@@H](C)Cn2ccnc2)cc1
InChIInChI=1S/C15H19N5O3/c1-11(9-20-8-7-16-10-20)17-14(21)18-12-3-5-13(6-4-12)19-15(22)23-2/h3-8,10-11H,9H2,1-2H3,(H,19,22)(H2,17,18,21)/t11-/m0/s1
InChIKeyFVCDCCBKRFBPKM-NSHDSACASA-N
XLogP2.27
TPSA97.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze methyl N-[4-[[(2S)-1-imidazol-1-ylpropan-2-yl]carbamoylamino]phenyl]carbamate with MolForge

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Related Compounds

1-[(2S)-1-imidazol-1-ylpropan-2-yl]-3-[6-(2-methoxyethoxy)-3-pyridinyl]urea
CID 94683249
1-[3-(aminomethyl)phenyl]-3-(1-imidazol-1-ylpropan-2-yl)urea
CID 61481054
2-(4-acetamidophenyl)-N-[(2S)-1-imidazol-1-ylpropan-2-yl]acetamide
CID 94024335
3-(1-imidazol-1-ylpropan-2-ylcarbamoylamino)butanoic acid
CID 54957826
1-[(2S)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl]-3-(4-methoxyphenyl)urea
CID 93233544
N-(1-imidazol-1-ylpropan-2-yl)-3-(propan-2-ylcarbamoylamino)benzamide
CID 51087077
1-[(2S)-1-imidazol-1-ylpropan-2-yl]-3-[2-(2-methylpropoxy)phenyl]urea
CID 94166237
N-[2-[[(2S)-1-imidazol-1-ylpropan-2-yl]carbamoylamino]ethyl]-2-methylpropanamide
CID 94162041
4-benzamido-N-[(2R)-1-imidazol-1-ylpropan-2-yl]benzamide
CID 94159344
1-(4-methylphenyl)-3-[(2R)-1-pyrazol-1-ylpropan-2-yl]urea
CID 94116600
(2S)-2-(1-imidazol-1-ylpropan-2-ylcarbamoylamino)-3-methylbutanoic acid
CID 61480675
2-(1-imidazol-1-ylpropan-2-ylamino)-2-oxoacetic acid
CID 61480681

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[[(2S)-1-imidazol-1-ylpropan-2-yl]carbamoylamino]phenyl]carbamate?
The IUPAC name of methyl N-[4-[[(2S)-1-imidazol-1-ylpropan-2-yl]carbamoylamino]phenyl]carbamate (CID 95574102) is methyl N-[4-[[(2S)-1-imidazol-1-ylpropan-2-yl]carbamoylamino]phenyl]carbamate.
What is the SMILES notation for methyl N-[4-[[(2S)-1-imidazol-1-ylpropan-2-yl]carbamoylamino]phenyl]carbamate?
The canonical SMILES for methyl N-[4-[[(2S)-1-imidazol-1-ylpropan-2-yl]carbamoylamino]phenyl]carbamate is COC(=O)Nc1ccc(NC(=O)N[C@@H](C)Cn2ccnc2)cc1.
What is the InChIKey of methyl N-[4-[[(2S)-1-imidazol-1-ylpropan-2-yl]carbamoylamino]phenyl]carbamate?
The InChIKey is FVCDCCBKRFBPKM-NSHDSACASA-N. The full InChI is InChI=1S/C15H19N5O3/c1-11(9-20-8-7-16-10-20)17-14(21)18-12-3-5-13(6-4-12)19-15(22)23-2/h3-8,10-11H,9H2,1-2H3,(H,19,22)(H2,17,18,21)/t11-/m0/s1.
What are the key properties of methyl N-[4-[[(2S)-1-imidazol-1-ylpropan-2-yl]carbamoylamino]phenyl]carbamate?
methyl N-[4-[[(2S)-1-imidazol-1-ylpropan-2-yl]carbamoylamino]phenyl]carbamate has a molecular weight of 317.35 g/mol, XLogP of 2.27, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[[(2S)-1-imidazol-1-ylpropan-2-yl]carbamoylamino]phenyl]carbamate is sourced from PubChem (CID 95574102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).