2-amino-N-cyclohexa-2,4-dien-1-yl-N'-cyclohex-3-en-1-ylpropanediamide

C15H21N3O2 — CID 123380917

IUPAC2-amino-N-cyclohexa-2,4-dien-1-yl-N'-cyclohex-3-en-1-ylpropanediamide
SMILESNC(C(=O)NC1C=CC=CC1)C(=O)NC1CC=CCC1
InChIInChI=1S/C15H21N3O2/c16-13(14(19)17-11-7-3-1-4-8-11)15(20)18-12-9-5-2-6-10-12/h1-5,7,11-13H,6,8-10,16H2,(H,17,19)(H,18,20)
InChIKeyMJTOBLCTJUTDSQ-UHFFFAOYSA-N
MW275.35 g/mol
LogP0.54
Rot. Bonds4

About 2-amino-N-cyclohexa-2,4-dien-1-yl-N'-cyclohex-3-en-1-ylpropanediamide

2-amino-N-cyclohexa-2,4-dien-1-yl-N'-cyclohex-3-en-1-ylpropanediamide (PubChem CID 123380917) has the molecular formula C15H21N3O2 and a molecular weight of 275.35 g/mol. Its IUPAC name is 2-amino-N-cyclohexa-2,4-dien-1-yl-N'-cyclohex-3-en-1-ylpropanediamide.

Molecular Properties

Compound Name2-amino-N-cyclohexa-2,4-dien-1-yl-N'-cyclohex-3-en-1-ylpropanediamide
PubChem CID123380917
Molecular FormulaC15H21N3O2
Molecular Weight275.35 g/mol
Exact Mass275.16
IUPAC Name2-amino-N-cyclohexa-2,4-dien-1-yl-N'-cyclohex-3-en-1-ylpropanediamide
SMILESNC(C(=O)NC1C=CC=CC1)C(=O)NC1CC=CCC1
InChIInChI=1S/C15H21N3O2/c16-13(14(19)17-11-7-3-1-4-8-11)15(20)18-12-9-5-2-6-10-12/h1-5,7,11-13H,6,8-10,16H2,(H,17,19)(H,18,20)
InChIKeyMJTOBLCTJUTDSQ-UHFFFAOYSA-N
XLogP0.54
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-amino-N-cyclohex-3-en-1-ylpropanamide
CID 79013984
(1R,2S)-1-N-[(1R)-cyclohex-3-en-1-yl]-2-N-[(1S)-cyclohex-3-en-1-yl]cyclohex-4-ene-1,2-dicarboxamide
CID 97326490
1-cyclohex-3-en-1-yl-3-cyclopentylurea
CID 115640218
4-(aminomethyl)-N-cyclohex-3-en-1-ylcyclohexane-1-carboxamide
CID 79526988
propan-2-yl N-cyclohex-3-en-1-ylcarbamate
CID 116656490
2-(3-aminophenyl)-N-cyclohex-3-en-1-ylpropanamide
CID 106591567
(2R)-2-amino-N-cyclopent-3-en-1-ylpropanamide
CID 104863900
N-cyclohex-3-en-1-ylbut-2-ynamide
CID 130621125
2-(cyclohex-3-en-1-ylcarbamoyl)cyclobutane-1-carboxylic acid
CID 120976203
N-cyclopropylcyclohexa-2,4-dien-1-amine
CID 148926844
4-amino-N-cyclohex-3-en-1-yloxane-4-carboxamide
CID 115295068
3-[[(1R)-cyclohex-3-en-1-yl]amino]-2,2-dimethyl-3-oxopropanoic acid
CID 154872471

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-cyclohexa-2,4-dien-1-yl-N'-cyclohex-3-en-1-ylpropanediamide?
The IUPAC name of 2-amino-N-cyclohexa-2,4-dien-1-yl-N'-cyclohex-3-en-1-ylpropanediamide (CID 123380917) is 2-amino-N-cyclohexa-2,4-dien-1-yl-N'-cyclohex-3-en-1-ylpropanediamide.
What is the SMILES notation for 2-amino-N-cyclohexa-2,4-dien-1-yl-N'-cyclohex-3-en-1-ylpropanediamide?
The canonical SMILES for 2-amino-N-cyclohexa-2,4-dien-1-yl-N'-cyclohex-3-en-1-ylpropanediamide is NC(C(=O)NC1C=CC=CC1)C(=O)NC1CC=CCC1.
What is the InChIKey of 2-amino-N-cyclohexa-2,4-dien-1-yl-N'-cyclohex-3-en-1-ylpropanediamide?
The InChIKey is MJTOBLCTJUTDSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2/c16-13(14(19)17-11-7-3-1-4-8-11)15(20)18-12-9-5-2-6-10-12/h1-5,7,11-13H,6,8-10,16H2,(H,17,19)(H,18,20).
What are the key properties of 2-amino-N-cyclohexa-2,4-dien-1-yl-N'-cyclohex-3-en-1-ylpropanediamide?
2-amino-N-cyclohexa-2,4-dien-1-yl-N'-cyclohex-3-en-1-ylpropanediamide has a molecular weight of 275.35 g/mol, XLogP of 0.54, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-cyclohexa-2,4-dien-1-yl-N'-cyclohex-3-en-1-ylpropanediamide is sourced from PubChem (CID 123380917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).