N-[2-[[(2S)-1-imidazol-1-ylpropan-2-yl]carbamoylamino]ethyl]-2-methylpropanamide

C13H23N5O2 — CID 94162041

IUPACN-[2-[[(2S)-1-imidazol-1-ylpropan-2-yl]carbamoylamino]ethyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCCNC(=O)N[C@@H](C)Cn1ccnc1
InChIInChI=1S/C13H23N5O2/c1-10(2)12(19)15-4-5-16-13(20)17-11(3)8-18-7-6-14-9-18/h6-7,9-11H,4-5,8H2,1-3H3,(H,15,19)(H2,16,17,20)/t11-/m0/s1
InChIKeyXODCQOWEKWHFCR-NSHDSACASA-N
MW281.36 g/mol
LogP0.34
Rot. Bonds7

About N-[2-[[(2S)-1-imidazol-1-ylpropan-2-yl]carbamoylamino]ethyl]-2-methylpropanamide

N-[2-[[(2S)-1-imidazol-1-ylpropan-2-yl]carbamoylamino]ethyl]-2-methylpropanamide (PubChem CID 94162041) has the molecular formula C13H23N5O2 and a molecular weight of 281.36 g/mol. Its IUPAC name is N-[2-[[(2S)-1-imidazol-1-ylpropan-2-yl]carbamoylamino]ethyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[2-[[(2S)-1-imidazol-1-ylpropan-2-yl]carbamoylamino]ethyl]-2-methylpropanamide
PubChem CID94162041
Molecular FormulaC13H23N5O2
Molecular Weight281.36 g/mol
Exact Mass281.19
IUPAC NameN-[2-[[(2S)-1-imidazol-1-ylpropan-2-yl]carbamoylamino]ethyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCCNC(=O)N[C@@H](C)Cn1ccnc1
InChIInChI=1S/C13H23N5O2/c1-10(2)12(19)15-4-5-16-13(20)17-11(3)8-18-7-6-14-9-18/h6-7,9-11H,4-5,8H2,1-3H3,(H,15,19)(H2,16,17,20)/t11-/m0/s1
InChIKeyXODCQOWEKWHFCR-NSHDSACASA-N
XLogP0.34
TPSA88.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 50.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(1-imidazol-1-ylpropan-2-ylcarbamoylamino)butanoic acid
CID 54957773
3-(1-imidazol-1-ylpropan-2-ylcarbamoylamino)butanoic acid
CID 54957826
2-amino-N-(1-imidazol-1-ylpropan-2-yl)propanamide
CID 43695457
1-[(2R)-1-imidazol-1-ylpropan-2-yl]-3-(2-pyridin-3-ylethyl)urea
CID 95131187
(2S)-2-(1-imidazol-1-ylpropan-2-ylcarbamoylamino)-3-methylbutanoic acid
CID 61480675
(2S)-2-amino-N-(1-imidazol-1-ylpropan-2-yl)-4-methylpentanamide
CID 61155803
2-(1-imidazol-1-ylpropan-2-ylamino)-2-oxoacetic acid
CID 61480681
1-[2-(3,5-dimethylphenoxy)ethyl]-3-[(2S)-1-imidazol-1-ylpropan-2-yl]urea
CID 95290068
1-[(2-ethoxy-3-pyridinyl)methyl]-3-(1-imidazol-1-ylpropan-2-yl)urea
CID 51082871
2-cyano-N-(1-imidazol-1-ylpropan-2-yl)propanamide
CID 55208182
N-[(2S)-1-imidazol-1-ylpropan-2-yl]thiomorpholine-4-carboxamide
CID 94122810
1-[(2R)-1-imidazol-1-ylpropan-2-yl]-3-[(2S)-2-morpholin-4-ylpropyl]urea
CID 97087354

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(2S)-1-imidazol-1-ylpropan-2-yl]carbamoylamino]ethyl]-2-methylpropanamide?
The IUPAC name of N-[2-[[(2S)-1-imidazol-1-ylpropan-2-yl]carbamoylamino]ethyl]-2-methylpropanamide (CID 94162041) is N-[2-[[(2S)-1-imidazol-1-ylpropan-2-yl]carbamoylamino]ethyl]-2-methylpropanamide.
What is the SMILES notation for N-[2-[[(2S)-1-imidazol-1-ylpropan-2-yl]carbamoylamino]ethyl]-2-methylpropanamide?
The canonical SMILES for N-[2-[[(2S)-1-imidazol-1-ylpropan-2-yl]carbamoylamino]ethyl]-2-methylpropanamide is CC(C)C(=O)NCCNC(=O)N[C@@H](C)Cn1ccnc1.
What is the InChIKey of N-[2-[[(2S)-1-imidazol-1-ylpropan-2-yl]carbamoylamino]ethyl]-2-methylpropanamide?
The InChIKey is XODCQOWEKWHFCR-NSHDSACASA-N. The full InChI is InChI=1S/C13H23N5O2/c1-10(2)12(19)15-4-5-16-13(20)17-11(3)8-18-7-6-14-9-18/h6-7,9-11H,4-5,8H2,1-3H3,(H,15,19)(H2,16,17,20)/t11-/m0/s1.
What are the key properties of N-[2-[[(2S)-1-imidazol-1-ylpropan-2-yl]carbamoylamino]ethyl]-2-methylpropanamide?
N-[2-[[(2S)-1-imidazol-1-ylpropan-2-yl]carbamoylamino]ethyl]-2-methylpropanamide has a molecular weight of 281.36 g/mol, XLogP of 0.34, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(2S)-1-imidazol-1-ylpropan-2-yl]carbamoylamino]ethyl]-2-methylpropanamide is sourced from PubChem (CID 94162041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).