benzyl (NE)-N-[amino-[(5-formyl-1H-pyrrole-2-carbonyl)amino]methylidene]carbamate

C15H14N4O4 — CID 177424221

IUPACbenzyl (NE)-N-[amino-[(5-formyl-1H-pyrrole-2-carbonyl)amino]methylidene]carbamate
SMILESN/C(=N\C(=O)OCc1ccccc1)NC(=O)c1ccc(C=O)[nH]1
InChIInChI=1S/C15H14N4O4/c16-14(18-13(21)12-7-6-11(8-20)17-12)19-15(22)23-9-10-4-2-1-3-5-10/h1-8,17H,9H2,(H3,16,18,19,21,22)
InChIKeyHCNAUUVMKPJMML-UHFFFAOYSA-N
MW314.30 g/mol
LogP1.21
Rot. Bonds4

About benzyl (NE)-N-[amino-[(5-formyl-1H-pyrrole-2-carbonyl)amino]methylidene]carbamate

benzyl (NE)-N-[amino-[(5-formyl-1H-pyrrole-2-carbonyl)amino]methylidene]carbamate (PubChem CID 177424221) has the molecular formula C15H14N4O4 and a molecular weight of 314.30 g/mol. Its IUPAC name is benzyl (NE)-N-[amino-[(5-formyl-1H-pyrrole-2-carbonyl)amino]methylidene]carbamate.

Molecular Properties

Compound Namebenzyl (NE)-N-[amino-[(5-formyl-1H-pyrrole-2-carbonyl)amino]methylidene]carbamate
PubChem CID177424221
Molecular FormulaC15H14N4O4
Molecular Weight314.30 g/mol
Exact Mass314.10
IUPAC Namebenzyl (NE)-N-[amino-[(5-formyl-1H-pyrrole-2-carbonyl)amino]methylidene]carbamate
SMILESN/C(=N\C(=O)OCc1ccccc1)NC(=O)c1ccc(C=O)[nH]1
InChIInChI=1S/C15H14N4O4/c16-14(18-13(21)12-7-6-11(8-20)17-12)19-15(22)23-9-10-4-2-1-3-5-10/h1-8,17H,9H2,(H3,16,18,19,21,22)
InChIKeyHCNAUUVMKPJMML-UHFFFAOYSA-N
XLogP1.21
TPSA126.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.30
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

benzyl (NE)-N-[amino-[[5-[[2-(phenylmethoxycarbonylaminomethyl)phenyl]carbamoyl]-1H-pyrrole-2-carbonyl]amino]methylidene]carbamate
CID 54754158
benzyl N-[amino-[[4-(2-hydroxyphenyl)phenyl]methoxycarbonylamino]methylidene]carbamate
CID 68634310
benzyl N-(aminomethylidene)carbamate
CID 54386211
benzyl N-(3-oxo-1-phenylpropylidene)carbamate
CID 90784447
benzyl (E)-N-phenylmethoxycarbonylbenzenecarboximidate
CID 10472737
2-(N'-phenylmethoxycarbonylcarbamimidoyl)benzoic acid
CID 54000944
benzyl (NE)-N-[amino-(N-methylanilino)methylidene]carbamate
CID 53475369
benzyl N-[N'-(N,N-dimethylcarbamimidoyl)carbamimidoyl]carbamate
CID 173007580
benzyl N-[methylsulfanyloxy(phenylmethoxycarbonylamino)methylidene]carbamate
CID 66743389
N-(N'-benzylcarbamimidoyl)-1H-pyrrole-2-carboxamide
CID 101271283
benzyl N-[amino-[[4-[1-[4-(methylcarbamoyl)benzoyl]piperidin-4-yl]-3-(trifluoromethyl)benzoyl]amino]methylidene]carbamate
CID 67152836
benzyl N-[(Z)-N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]-N-methylcarbamate
CID 58617308

Frequently Asked Questions

What is the IUPAC name of benzyl (NE)-N-[amino-[(5-formyl-1H-pyrrole-2-carbonyl)amino]methylidene]carbamate?
The IUPAC name of benzyl (NE)-N-[amino-[(5-formyl-1H-pyrrole-2-carbonyl)amino]methylidene]carbamate (CID 177424221) is benzyl (NE)-N-[amino-[(5-formyl-1H-pyrrole-2-carbonyl)amino]methylidene]carbamate.
What is the SMILES notation for benzyl (NE)-N-[amino-[(5-formyl-1H-pyrrole-2-carbonyl)amino]methylidene]carbamate?
The canonical SMILES for benzyl (NE)-N-[amino-[(5-formyl-1H-pyrrole-2-carbonyl)amino]methylidene]carbamate is N/C(=N\C(=O)OCc1ccccc1)NC(=O)c1ccc(C=O)[nH]1.
What is the InChIKey of benzyl (NE)-N-[amino-[(5-formyl-1H-pyrrole-2-carbonyl)amino]methylidene]carbamate?
The InChIKey is HCNAUUVMKPJMML-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O4/c16-14(18-13(21)12-7-6-11(8-20)17-12)19-15(22)23-9-10-4-2-1-3-5-10/h1-8,17H,9H2,(H3,16,18,19,21,22).
What are the key properties of benzyl (NE)-N-[amino-[(5-formyl-1H-pyrrole-2-carbonyl)amino]methylidene]carbamate?
benzyl (NE)-N-[amino-[(5-formyl-1H-pyrrole-2-carbonyl)amino]methylidene]carbamate has a molecular weight of 314.30 g/mol, XLogP of 1.21, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (NE)-N-[amino-[(5-formyl-1H-pyrrole-2-carbonyl)amino]methylidene]carbamate is sourced from PubChem (CID 177424221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).