N-(1-ethylcyclopropyl)-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-enamide

C18H29N3O — CID 138665731

IUPACN-(1-ethylcyclopropyl)-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-enamide
SMILESC=N/C(NC1(C)CC1)=C(\C)C(C(=O)NC1(CC)CC1)=C(C)C
InChIInChI=1S/C18H29N3O/c1-7-18(10-11-18)21-16(22)14(12(2)3)13(4)15(19-6)20-17(5)8-9-17/h20H,6-11H2,1-5H3,(H,21,22)/b15-13-
InChIKeyCKSOHASIWYEASL-SQFISAMPSA-N
MW303.45 g/mol
LogP3.46
Rot. Bonds7

About N-(1-ethylcyclopropyl)-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-enamide

N-(1-ethylcyclopropyl)-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-enamide (PubChem CID 138665731) has the molecular formula C18H29N3O and a molecular weight of 303.45 g/mol. Its IUPAC name is N-(1-ethylcyclopropyl)-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-enamide.

Molecular Properties

Compound NameN-(1-ethylcyclopropyl)-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-enamide
PubChem CID138665731
Molecular FormulaC18H29N3O
Molecular Weight303.45 g/mol
Exact Mass303.23
IUPAC NameN-(1-ethylcyclopropyl)-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-enamide
SMILESC=N/C(NC1(C)CC1)=C(\C)C(C(=O)NC1(CC)CC1)=C(C)C
InChIInChI=1S/C18H29N3O/c1-7-18(10-11-18)21-16(22)14(12(2)3)13(4)15(19-6)20-17(5)8-9-17/h20H,6-11H2,1-5H3,(H,21,22)/b15-13-
InChIKeyCKSOHASIWYEASL-SQFISAMPSA-N
XLogP3.46
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1-ethylcyclopropyl)-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-enamide?
The IUPAC name of N-(1-ethylcyclopropyl)-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-enamide (CID 138665731) is N-(1-ethylcyclopropyl)-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-enamide.
What is the SMILES notation for N-(1-ethylcyclopropyl)-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-enamide?
The canonical SMILES for N-(1-ethylcyclopropyl)-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-enamide is C=N/C(NC1(C)CC1)=C(\C)C(C(=O)NC1(CC)CC1)=C(C)C.
What is the InChIKey of N-(1-ethylcyclopropyl)-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-enamide?
The InChIKey is CKSOHASIWYEASL-SQFISAMPSA-N. The full InChI is InChI=1S/C18H29N3O/c1-7-18(10-11-18)21-16(22)14(12(2)3)13(4)15(19-6)20-17(5)8-9-17/h20H,6-11H2,1-5H3,(H,21,22)/b15-13-.
What are the key properties of N-(1-ethylcyclopropyl)-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-enamide?
N-(1-ethylcyclopropyl)-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-enamide has a molecular weight of 303.45 g/mol, XLogP of 3.46, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-ethylcyclopropyl)-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-enamide is sourced from PubChem (CID 138665731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).