benzyl N-[[2-(2-carbamoylimidazol-1-yl)acetyl]amino]carbamate

C14H15N5O4 — CID 129117305

IUPACbenzyl N-[[2-(2-carbamoylimidazol-1-yl)acetyl]amino]carbamate
SMILESNC(=O)c1nccn1CC(=O)NNC(=O)OCc1ccccc1
InChIInChI=1S/C14H15N5O4/c15-12(21)13-16-6-7-19(13)8-11(20)17-18-14(22)23-9-10-4-2-1-3-5-10/h1-7H,8-9H2,(H2,15,21)(H,17,20)(H,18,22)
InChIKeyDQQRBSZZAAGPLJ-UHFFFAOYSA-N
MW317.31 g/mol
LogP-0.06
Rot. Bonds5

About benzyl N-[[2-(2-carbamoylimidazol-1-yl)acetyl]amino]carbamate

benzyl N-[[2-(2-carbamoylimidazol-1-yl)acetyl]amino]carbamate (PubChem CID 129117305) has the molecular formula C14H15N5O4 and a molecular weight of 317.31 g/mol. Its IUPAC name is benzyl N-[[2-(2-carbamoylimidazol-1-yl)acetyl]amino]carbamate.

Molecular Properties

Compound Namebenzyl N-[[2-(2-carbamoylimidazol-1-yl)acetyl]amino]carbamate
PubChem CID129117305
Molecular FormulaC14H15N5O4
Molecular Weight317.31 g/mol
Exact Mass317.11
IUPAC Namebenzyl N-[[2-(2-carbamoylimidazol-1-yl)acetyl]amino]carbamate
SMILESNC(=O)c1nccn1CC(=O)NNC(=O)OCc1ccccc1
InChIInChI=1S/C14H15N5O4/c15-12(21)13-16-6-7-19(13)8-11(20)17-18-14(22)23-9-10-4-2-1-3-5-10/h1-7H,8-9H2,(H2,15,21)(H,17,20)(H,18,22)
InChIKeyDQQRBSZZAAGPLJ-UHFFFAOYSA-N
XLogP-0.06
TPSA128.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.31
LogP ≤ 5-0.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

benzyl N-(carbamoylamino)carbamate
CID 141421180
benzyl N-(methoxycarbonylamino)carbamate
CID 71669783
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CID 21251925
benzyl N-[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamate
CID 4935787
benzyl N-benzamidocarbamate
CID 4935848
benzyl N-[(2-naphthalen-2-yloxyacetyl)amino]carbamate
CID 4935803
benzyl 2-ethylimidazole-1-carboxylate
CID 23385831
benzyl N-pyrimidin-4-ylcarbamate
CID 141216727
benzyl N-(methylamino)carbamate;hydrochloride
CID 24801390
5-phenylpentyl N-[[2-(4,5-dichloroimidazol-1-yl)acetyl]amino]carbamate
CID 6736639
benzyl N-[[6-(phenylmethoxycarbonylaminomethyl)-1,2,4,5-tetrazin-3-yl]methyl]carbamate
CID 71477342
benzyl N-[2-(triazol-1-yl)ethyl]carbamate
CID 130166648

Frequently Asked Questions

What is the IUPAC name of benzyl N-[[2-(2-carbamoylimidazol-1-yl)acetyl]amino]carbamate?
The IUPAC name of benzyl N-[[2-(2-carbamoylimidazol-1-yl)acetyl]amino]carbamate (CID 129117305) is benzyl N-[[2-(2-carbamoylimidazol-1-yl)acetyl]amino]carbamate.
What is the SMILES notation for benzyl N-[[2-(2-carbamoylimidazol-1-yl)acetyl]amino]carbamate?
The canonical SMILES for benzyl N-[[2-(2-carbamoylimidazol-1-yl)acetyl]amino]carbamate is NC(=O)c1nccn1CC(=O)NNC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[[2-(2-carbamoylimidazol-1-yl)acetyl]amino]carbamate?
The InChIKey is DQQRBSZZAAGPLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O4/c15-12(21)13-16-6-7-19(13)8-11(20)17-18-14(22)23-9-10-4-2-1-3-5-10/h1-7H,8-9H2,(H2,15,21)(H,17,20)(H,18,22).
What are the key properties of benzyl N-[[2-(2-carbamoylimidazol-1-yl)acetyl]amino]carbamate?
benzyl N-[[2-(2-carbamoylimidazol-1-yl)acetyl]amino]carbamate has a molecular weight of 317.31 g/mol, XLogP of -0.06, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[2-(2-carbamoylimidazol-1-yl)acetyl]amino]carbamate is sourced from PubChem (CID 129117305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).