benzyl N-[2-[2-(phenylmethoxycarbonylamino)ethyliminomethylideneamino]ethyl]carbamate

C21H24N4O4 — CID 59367017

IUPACbenzyl N-[2-[2-(phenylmethoxycarbonylamino)ethyliminomethylideneamino]ethyl]carbamate
SMILESO=C(NCCN=C=NCCNC(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C21H24N4O4/c26-20(28-15-18-7-3-1-4-8-18)24-13-11-22-17-23-12-14-25-21(27)29-16-19-9-5-2-6-10-19/h1-10H,11-16H2,(H,24,26)(H,25,27)
InChIKeyWYRVBTDPTQKCJH-UHFFFAOYSA-N
MW396.45 g/mol
LogP3.01
Rot. Bonds10

About benzyl N-[2-[2-(phenylmethoxycarbonylamino)ethyliminomethylideneamino]ethyl]carbamate

benzyl N-[2-[2-(phenylmethoxycarbonylamino)ethyliminomethylideneamino]ethyl]carbamate (PubChem CID 59367017) has the molecular formula C21H24N4O4 and a molecular weight of 396.45 g/mol. Its IUPAC name is benzyl N-[2-[2-(phenylmethoxycarbonylamino)ethyliminomethylideneamino]ethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[2-(phenylmethoxycarbonylamino)ethyliminomethylideneamino]ethyl]carbamate
PubChem CID59367017
Molecular FormulaC21H24N4O4
Molecular Weight396.45 g/mol
Exact Mass396.18
IUPAC Namebenzyl N-[2-[2-(phenylmethoxycarbonylamino)ethyliminomethylideneamino]ethyl]carbamate
SMILESO=C(NCCN=C=NCCNC(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C21H24N4O4/c26-20(28-15-18-7-3-1-4-8-18)24-13-11-22-17-23-12-14-25-21(27)29-16-19-9-5-2-6-10-19/h1-10H,11-16H2,(H,24,26)(H,25,27)
InChIKeyWYRVBTDPTQKCJH-UHFFFAOYSA-N
XLogP3.01
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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2-[2-(phenylmethoxycarbonylamino)ethylamino]acetic acid
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Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[2-(phenylmethoxycarbonylamino)ethyliminomethylideneamino]ethyl]carbamate?
The IUPAC name of benzyl N-[2-[2-(phenylmethoxycarbonylamino)ethyliminomethylideneamino]ethyl]carbamate (CID 59367017) is benzyl N-[2-[2-(phenylmethoxycarbonylamino)ethyliminomethylideneamino]ethyl]carbamate.
What is the SMILES notation for benzyl N-[2-[2-(phenylmethoxycarbonylamino)ethyliminomethylideneamino]ethyl]carbamate?
The canonical SMILES for benzyl N-[2-[2-(phenylmethoxycarbonylamino)ethyliminomethylideneamino]ethyl]carbamate is O=C(NCCN=C=NCCNC(=O)OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of benzyl N-[2-[2-(phenylmethoxycarbonylamino)ethyliminomethylideneamino]ethyl]carbamate?
The InChIKey is WYRVBTDPTQKCJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4/c26-20(28-15-18-7-3-1-4-8-18)24-13-11-22-17-23-12-14-25-21(27)29-16-19-9-5-2-6-10-19/h1-10H,11-16H2,(H,24,26)(H,25,27).
What are the key properties of benzyl N-[2-[2-(phenylmethoxycarbonylamino)ethyliminomethylideneamino]ethyl]carbamate?
benzyl N-[2-[2-(phenylmethoxycarbonylamino)ethyliminomethylideneamino]ethyl]carbamate has a molecular weight of 396.45 g/mol, XLogP of 3.01, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[2-(phenylmethoxycarbonylamino)ethyliminomethylideneamino]ethyl]carbamate is sourced from PubChem (CID 59367017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).