methyl N-[1-[[1-(imidazol-1-ylmethyl)cyclopropyl]methylamino]-1-oxopropan-2-yl]carbamate

C13H20N4O3 — CID 91780553

IUPACmethyl N-[1-[[1-(imidazol-1-ylmethyl)cyclopropyl]methylamino]-1-oxopropan-2-yl]carbamate
SMILESCOC(=O)NC(C)C(=O)NCC1(Cn2ccnc2)CC1
InChIInChI=1S/C13H20N4O3/c1-10(16-12(19)20-2)11(18)15-7-13(3-4-13)8-17-6-5-14-9-17/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,15,18)(H,16,19)
InChIKeyNSQLFRMZXYSJKQ-UHFFFAOYSA-N
MW280.33 g/mol
LogP0.52
Rot. Bonds6

About methyl N-[1-[[1-(imidazol-1-ylmethyl)cyclopropyl]methylamino]-1-oxopropan-2-yl]carbamate

methyl N-[1-[[1-(imidazol-1-ylmethyl)cyclopropyl]methylamino]-1-oxopropan-2-yl]carbamate (PubChem CID 91780553) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is methyl N-[1-[[1-(imidazol-1-ylmethyl)cyclopropyl]methylamino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-[[1-(imidazol-1-ylmethyl)cyclopropyl]methylamino]-1-oxopropan-2-yl]carbamate
PubChem CID91780553
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC Namemethyl N-[1-[[1-(imidazol-1-ylmethyl)cyclopropyl]methylamino]-1-oxopropan-2-yl]carbamate
SMILESCOC(=O)NC(C)C(=O)NCC1(Cn2ccnc2)CC1
InChIInChI=1S/C13H20N4O3/c1-10(16-12(19)20-2)11(18)15-7-13(3-4-13)8-17-6-5-14-9-17/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,15,18)(H,16,19)
InChIKeyNSQLFRMZXYSJKQ-UHFFFAOYSA-N
XLogP0.52
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[[1-(imidazol-1-ylmethyl)cyclopropyl]methylamino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of methyl N-[1-[[1-(imidazol-1-ylmethyl)cyclopropyl]methylamino]-1-oxopropan-2-yl]carbamate (CID 91780553) is methyl N-[1-[[1-(imidazol-1-ylmethyl)cyclopropyl]methylamino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for methyl N-[1-[[1-(imidazol-1-ylmethyl)cyclopropyl]methylamino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for methyl N-[1-[[1-(imidazol-1-ylmethyl)cyclopropyl]methylamino]-1-oxopropan-2-yl]carbamate is COC(=O)NC(C)C(=O)NCC1(Cn2ccnc2)CC1.
What is the InChIKey of methyl N-[1-[[1-(imidazol-1-ylmethyl)cyclopropyl]methylamino]-1-oxopropan-2-yl]carbamate?
The InChIKey is NSQLFRMZXYSJKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3/c1-10(16-12(19)20-2)11(18)15-7-13(3-4-13)8-17-6-5-14-9-17/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,15,18)(H,16,19).
What are the key properties of methyl N-[1-[[1-(imidazol-1-ylmethyl)cyclopropyl]methylamino]-1-oxopropan-2-yl]carbamate?
methyl N-[1-[[1-(imidazol-1-ylmethyl)cyclopropyl]methylamino]-1-oxopropan-2-yl]carbamate has a molecular weight of 280.33 g/mol, XLogP of 0.52, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-[[1-(imidazol-1-ylmethyl)cyclopropyl]methylamino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 91780553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).