benzyl N-[N'-(2-aminoethyl)-N-phenylmethoxycarbonylcarbamimidoyl]carbamate

C19H22N4O4 — CID 70952409

IUPACbenzyl N-[N'-(2-aminoethyl)-N-phenylmethoxycarbonylcarbamimidoyl]carbamate
SMILESNCCN=C(NC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C19H22N4O4/c20-11-12-21-17(22-18(24)26-13-15-7-3-1-4-8-15)23-19(25)27-14-16-9-5-2-6-10-16/h1-10H,11-14,20H2,(H2,21,22,23,24,25)
InChIKeyMSOTZOKACXAPJV-UHFFFAOYSA-N
MW370.41 g/mol
LogP2.15
Rot. Bonds6

About benzyl N-[N'-(2-aminoethyl)-N-phenylmethoxycarbonylcarbamimidoyl]carbamate

benzyl N-[N'-(2-aminoethyl)-N-phenylmethoxycarbonylcarbamimidoyl]carbamate (PubChem CID 70952409) has the molecular formula C19H22N4O4 and a molecular weight of 370.41 g/mol. Its IUPAC name is benzyl N-[N'-(2-aminoethyl)-N-phenylmethoxycarbonylcarbamimidoyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[N'-(2-aminoethyl)-N-phenylmethoxycarbonylcarbamimidoyl]carbamate
PubChem CID70952409
Molecular FormulaC19H22N4O4
Molecular Weight370.41 g/mol
Exact Mass370.16
IUPAC Namebenzyl N-[N'-(2-aminoethyl)-N-phenylmethoxycarbonylcarbamimidoyl]carbamate
SMILESNCCN=C(NC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C19H22N4O4/c20-11-12-21-17(22-18(24)26-13-15-7-3-1-4-8-15)23-19(25)27-14-16-9-5-2-6-10-16/h1-10H,11-14,20H2,(H2,21,22,23,24,25)
InChIKeyMSOTZOKACXAPJV-UHFFFAOYSA-N
XLogP2.15
TPSA115.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[bis(phenylmethoxycarbonylamino)methylideneamino]propanoic acid
CID 15229480
(2S)-2-amino-5-[bis(phenylmethoxycarbonylamino)methylideneamino]pentanoic acid
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benzyl N-[N'-(3-aminopropyl)carbamimidoyl]carbamate
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benzyl N-(3-aminopropanoyl)carbamate
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benzyl N-[N'-[(4S)-4-amino-5-sulfamoylpentyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate
CID 10577049
(3S)-3-[3-[bis(phenylmethoxycarbonylamino)methylideneamino]propyl]azetidine-2-carboxylic acid;methanol
CID 143306536
(2S)-2-[bis(phenylmethoxycarbonylamino)methylideneamino]-3-phenylpropanoic acid
CID 15342318
2-(phenylmethoxycarbonylamino)prop-2-enoic acid
CID 4674477
benzyl N-carbamothioylcarbamate
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benzyl N-[N-phenylmethoxycarbonyl-N'-[2-(1-tritylimidazol-4-yl)ethyl]carbamimidoyl]carbamate
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benzyl N-(2-methylprop-2-enoyl)carbamate
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benzyl N-(2-phenylprop-2-enoyl)carbamate
CID 139252880

Frequently Asked Questions

What is the IUPAC name of benzyl N-[N'-(2-aminoethyl)-N-phenylmethoxycarbonylcarbamimidoyl]carbamate?
The IUPAC name of benzyl N-[N'-(2-aminoethyl)-N-phenylmethoxycarbonylcarbamimidoyl]carbamate (CID 70952409) is benzyl N-[N'-(2-aminoethyl)-N-phenylmethoxycarbonylcarbamimidoyl]carbamate.
What is the SMILES notation for benzyl N-[N'-(2-aminoethyl)-N-phenylmethoxycarbonylcarbamimidoyl]carbamate?
The canonical SMILES for benzyl N-[N'-(2-aminoethyl)-N-phenylmethoxycarbonylcarbamimidoyl]carbamate is NCCN=C(NC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[N'-(2-aminoethyl)-N-phenylmethoxycarbonylcarbamimidoyl]carbamate?
The InChIKey is MSOTZOKACXAPJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O4/c20-11-12-21-17(22-18(24)26-13-15-7-3-1-4-8-15)23-19(25)27-14-16-9-5-2-6-10-16/h1-10H,11-14,20H2,(H2,21,22,23,24,25).
What are the key properties of benzyl N-[N'-(2-aminoethyl)-N-phenylmethoxycarbonylcarbamimidoyl]carbamate?
benzyl N-[N'-(2-aminoethyl)-N-phenylmethoxycarbonylcarbamimidoyl]carbamate has a molecular weight of 370.41 g/mol, XLogP of 2.15, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[N'-(2-aminoethyl)-N-phenylmethoxycarbonylcarbamimidoyl]carbamate is sourced from PubChem (CID 70952409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).