ethyl N-[2-[[amino-(3-phenoxyanilino)methylidene]amino]-1-cyclopropylethyl]carbamate

C21H26N4O3 — CID 111812413

IUPACethyl N-[2-[[amino-(3-phenoxyanilino)methylidene]amino]-1-cyclopropylethyl]carbamate
SMILESCCOC(=O)NC(C/N=C(\N)Nc1cccc(Oc2ccccc2)c1)C1CC1
InChIInChI=1S/C21H26N4O3/c1-2-27-21(26)25-19(15-11-12-15)14-23-20(22)24-16-7-6-10-18(13-16)28-17-8-4-3-5-9-17/h3-10,13,15,19H,2,11-12,14H2,1H3,(H,25,26)(H3,22,23,24)
InChIKeyLMKYSJGQAKWOKV-UHFFFAOYSA-N
MW382.46 g/mol
LogP3.73
Rot. Bonds8

About ethyl N-[2-[[amino-(3-phenoxyanilino)methylidene]amino]-1-cyclopropylethyl]carbamate

ethyl N-[2-[[amino-(3-phenoxyanilino)methylidene]amino]-1-cyclopropylethyl]carbamate (PubChem CID 111812413) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is ethyl N-[2-[[amino-(3-phenoxyanilino)methylidene]amino]-1-cyclopropylethyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-[[amino-(3-phenoxyanilino)methylidene]amino]-1-cyclopropylethyl]carbamate
PubChem CID111812413
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC Nameethyl N-[2-[[amino-(3-phenoxyanilino)methylidene]amino]-1-cyclopropylethyl]carbamate
SMILESCCOC(=O)NC(C/N=C(\N)Nc1cccc(Oc2ccccc2)c1)C1CC1
InChIInChI=1S/C21H26N4O3/c1-2-27-21(26)25-19(15-11-12-15)14-23-20(22)24-16-7-6-10-18(13-16)28-17-8-4-3-5-9-17/h3-10,13,15,19H,2,11-12,14H2,1H3,(H,25,26)(H3,22,23,24)
InChIKeyLMKYSJGQAKWOKV-UHFFFAOYSA-N
XLogP3.73
TPSA97.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

ethyl N-[2-[[amino-(3-methoxyanilino)methylidene]amino]-1-cyclopropylethyl]carbamate;hydroiodide
CID 111812442
2-[2-cyclopropyl-2-(dimethylamino)ethyl]-1-(3-phenoxyphenyl)guanidine
CID 111599290
2-ethyl-1-(3-phenoxyphenyl)guanidine
CID 55068736
ethyl N-[2-[[amino-(5,6,7,8-tetrahydronaphthalen-1-ylamino)methylidene]amino]-1-cyclopropylethyl]carbamate;hydroiodide
CID 111812394
2-(cyclopropylmethyl)-1-(3-phenoxyphenyl)guanidine;hydroiodide
CID 111598069
2-(2-ethyl-2-hydroxybutyl)-1-(3-phenoxyphenyl)guanidine
CID 111599830
2-[[amino-(3-phenoxyanilino)methylidene]amino]-N-phenylacetamide
CID 111599308
3-[[amino-(3-phenoxyanilino)methylidene]amino]-2,2-dimethylpropanamide
CID 111599274
2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-1-(3-phenoxyphenyl)guanidine
CID 111803114
2-[2-hydroxy-3-(3-methylphenoxy)propyl]-1-(3-phenoxyphenyl)guanidine
CID 111599592
2-(2-hydroxy-3-phenoxypropyl)-1-(3-phenoxyphenyl)guanidine;hydrobromide
CID 167756826
N-[3-[[[amino-(3-phenoxyanilino)methylidene]amino]methyl]phenyl]acetamide
CID 111598250

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-[[amino-(3-phenoxyanilino)methylidene]amino]-1-cyclopropylethyl]carbamate?
The IUPAC name of ethyl N-[2-[[amino-(3-phenoxyanilino)methylidene]amino]-1-cyclopropylethyl]carbamate (CID 111812413) is ethyl N-[2-[[amino-(3-phenoxyanilino)methylidene]amino]-1-cyclopropylethyl]carbamate.
What is the SMILES notation for ethyl N-[2-[[amino-(3-phenoxyanilino)methylidene]amino]-1-cyclopropylethyl]carbamate?
The canonical SMILES for ethyl N-[2-[[amino-(3-phenoxyanilino)methylidene]amino]-1-cyclopropylethyl]carbamate is CCOC(=O)NC(C/N=C(\N)Nc1cccc(Oc2ccccc2)c1)C1CC1.
What is the InChIKey of ethyl N-[2-[[amino-(3-phenoxyanilino)methylidene]amino]-1-cyclopropylethyl]carbamate?
The InChIKey is LMKYSJGQAKWOKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3/c1-2-27-21(26)25-19(15-11-12-15)14-23-20(22)24-16-7-6-10-18(13-16)28-17-8-4-3-5-9-17/h3-10,13,15,19H,2,11-12,14H2,1H3,(H,25,26)(H3,22,23,24).
What are the key properties of ethyl N-[2-[[amino-(3-phenoxyanilino)methylidene]amino]-1-cyclopropylethyl]carbamate?
ethyl N-[2-[[amino-(3-phenoxyanilino)methylidene]amino]-1-cyclopropylethyl]carbamate has a molecular weight of 382.46 g/mol, XLogP of 3.73, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-[[amino-(3-phenoxyanilino)methylidene]amino]-1-cyclopropylethyl]carbamate is sourced from PubChem (CID 111812413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).