methyl N-[4-(1H-imidazol-5-ylmethylamino)phenyl]carbamate

C12H14N4O2 — CID 62763549

IUPACmethyl N-[4-(1H-imidazol-5-ylmethylamino)phenyl]carbamate
SMILESCOC(=O)Nc1ccc(NCc2cnc[nH]2)cc1
InChIInChI=1S/C12H14N4O2/c1-18-12(17)16-10-4-2-9(3-5-10)14-7-11-6-13-8-15-11/h2-6,8,14H,7H2,1H3,(H,13,15)(H,16,17)
InChIKeyGCFORRNEISUQIJ-UHFFFAOYSA-N
MW246.27 g/mol
LogP2.20
Rot. Bonds4

About methyl N-[4-(1H-imidazol-5-ylmethylamino)phenyl]carbamate

methyl N-[4-(1H-imidazol-5-ylmethylamino)phenyl]carbamate (PubChem CID 62763549) has the molecular formula C12H14N4O2 and a molecular weight of 246.27 g/mol. Its IUPAC name is methyl N-[4-(1H-imidazol-5-ylmethylamino)phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-(1H-imidazol-5-ylmethylamino)phenyl]carbamate
PubChem CID62763549
Molecular FormulaC12H14N4O2
Molecular Weight246.27 g/mol
Exact Mass246.11
IUPAC Namemethyl N-[4-(1H-imidazol-5-ylmethylamino)phenyl]carbamate
SMILESCOC(=O)Nc1ccc(NCc2cnc[nH]2)cc1
InChIInChI=1S/C12H14N4O2/c1-18-12(17)16-10-4-2-9(3-5-10)14-7-11-6-13-8-15-11/h2-6,8,14H,7H2,1H3,(H,13,15)(H,16,17)
InChIKeyGCFORRNEISUQIJ-UHFFFAOYSA-N
XLogP2.20
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-ethoxy-N-(1H-imidazol-5-ylmethyl)aniline
CID 62761547
N-[4-(1H-imidazol-5-ylmethylamino)phenyl]methanesulfonamide
CID 62761582
N-(1H-imidazol-5-ylmethyl)-4-methylsulfanylaniline
CID 62763159
methyl (2S)-2-[[4-(1H-imidazol-5-ylmethylamino)benzoyl]amino]-4-methylsulfanylbutanoate
CID 22862368
1-[3-(1H-imidazol-5-ylmethylamino)phenyl]ethanone
CID 117003485
4-fluoro-N-(1H-imidazol-5-ylmethyl)-3-methoxyaniline
CID 59728218
4-(1H-imidazol-5-ylmethoxycarbonylamino)benzoic acid
CID 141007132
methyl N-[3-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1H-indol-5-yl]carbamate
CID 59468808
methyl 2-(1H-imidazol-5-ylmethylamino)-2-methylpropanoate
CID 62761936
2-[4-(1H-imidazol-5-ylmethylamino)phenyl]-2-methylpropanenitrile
CID 62763178
N-(1H-imidazol-5-ylmethyl)-4-pentylaniline
CID 55109450
ethyl 3-(1H-imidazol-5-ylmethylamino)benzoate
CID 55108831

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-(1H-imidazol-5-ylmethylamino)phenyl]carbamate?
The IUPAC name of methyl N-[4-(1H-imidazol-5-ylmethylamino)phenyl]carbamate (CID 62763549) is methyl N-[4-(1H-imidazol-5-ylmethylamino)phenyl]carbamate.
What is the SMILES notation for methyl N-[4-(1H-imidazol-5-ylmethylamino)phenyl]carbamate?
The canonical SMILES for methyl N-[4-(1H-imidazol-5-ylmethylamino)phenyl]carbamate is COC(=O)Nc1ccc(NCc2cnc[nH]2)cc1.
What is the InChIKey of methyl N-[4-(1H-imidazol-5-ylmethylamino)phenyl]carbamate?
The InChIKey is GCFORRNEISUQIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2/c1-18-12(17)16-10-4-2-9(3-5-10)14-7-11-6-13-8-15-11/h2-6,8,14H,7H2,1H3,(H,13,15)(H,16,17).
What are the key properties of methyl N-[4-(1H-imidazol-5-ylmethylamino)phenyl]carbamate?
methyl N-[4-(1H-imidazol-5-ylmethylamino)phenyl]carbamate has a molecular weight of 246.27 g/mol, XLogP of 2.20, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-(1H-imidazol-5-ylmethylamino)phenyl]carbamate is sourced from PubChem (CID 62763549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).