(E)-3-[(C-butan-2-yl-N-cyclohexylcarbonimidoyl)amino]-N-ethyl-2-methyl-N-prop-1-en-2-ylhept-2-enamide

C24H43N3O — CID 143232012

IUPAC(E)-3-[(C-butan-2-yl-N-cyclohexylcarbonimidoyl)amino]-N-ethyl-2-methyl-N-prop-1-en-2-ylhept-2-enamide
SMILESC=C(C)N(CC)C(=O)/C(C)=C(\CCCC)N/C(=N/C1CCCCC1)C(C)CC
InChIInChI=1S/C24H43N3O/c1-8-11-17-22(20(7)24(28)27(10-3)18(4)5)26-23(19(6)9-2)25-21-15-13-12-14-16-21/h19,21H,4,8-17H2,1-3,5-7H3,(H,25,26)/b22-20+
InChIKeyPADUCXOQJKKHDF-LSDHQDQOSA-N
MW389.63 g/mol
LogP6.20
Rot. Bonds10

About (E)-3-[(C-butan-2-yl-N-cyclohexylcarbonimidoyl)amino]-N-ethyl-2-methyl-N-prop-1-en-2-ylhept-2-enamide

(E)-3-[(C-butan-2-yl-N-cyclohexylcarbonimidoyl)amino]-N-ethyl-2-methyl-N-prop-1-en-2-ylhept-2-enamide (PubChem CID 143232012) has the molecular formula C24H43N3O and a molecular weight of 389.63 g/mol. Its IUPAC name is (E)-3-[(C-butan-2-yl-N-cyclohexylcarbonimidoyl)amino]-N-ethyl-2-methyl-N-prop-1-en-2-ylhept-2-enamide.

Molecular Properties

Compound Name(E)-3-[(C-butan-2-yl-N-cyclohexylcarbonimidoyl)amino]-N-ethyl-2-methyl-N-prop-1-en-2-ylhept-2-enamide
PubChem CID143232012
Molecular FormulaC24H43N3O
Molecular Weight389.63 g/mol
Exact Mass389.34
IUPAC Name(E)-3-[(C-butan-2-yl-N-cyclohexylcarbonimidoyl)amino]-N-ethyl-2-methyl-N-prop-1-en-2-ylhept-2-enamide
SMILESC=C(C)N(CC)C(=O)/C(C)=C(\CCCC)N/C(=N/C1CCCCC1)C(C)CC
InChIInChI=1S/C24H43N3O/c1-8-11-17-22(20(7)24(28)27(10-3)18(4)5)26-23(19(6)9-2)25-21-15-13-12-14-16-21/h19,21H,4,8-17H2,1-3,5-7H3,(H,25,26)/b22-20+
InChIKeyPADUCXOQJKKHDF-LSDHQDQOSA-N
XLogP6.20
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.63
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

8-Ethyl-7-ethylimino-3-methyl-5-methylidene-1-propan-2-yl-8,9-dihydropyrido[3,2-c]azepin-2-one
CID 137127233
4-butyl-5-ethyl-2-[3-(methylamino)pentyl]-1H-pyrimidin-6-one
CID 144503914
N,N-dipropylcyclohexanamine;5-ethyl-2-methyl-4-[(Z)-prop-1-enyl]-1H-pyrimidin-6-one
CID 145274600
2-Cyclohexyl-6-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135860830
6-{1-[(2E)-3,7-dimethyl-2,6-octadien-1-yl]-4-piperidinyl}-2-methyl-4-pyrimidinol
CID 136102722
4-[1-(3,7-dimethylocta-2,6-dienyl)piperidin-4-yl]-2-methyl-1H-pyrimidin-6-one
CID 136217851
2-[2-(diethylamino)ethyl]-4-(2-methylpropyl)-1H-pyrimidin-6-one
CID 136298667
2-(2-aminobutyl)-4-(2-methylpropyl)-1H-pyrimidin-6-one
CID 136299030
2-[2-(dimethylamino)ethyl]-4-(2-methylpropyl)-1H-pyrimidin-6-one
CID 136996763

Frequently Asked Questions

What is the IUPAC name of (E)-3-[(C-butan-2-yl-N-cyclohexylcarbonimidoyl)amino]-N-ethyl-2-methyl-N-prop-1-en-2-ylhept-2-enamide?
The IUPAC name of (E)-3-[(C-butan-2-yl-N-cyclohexylcarbonimidoyl)amino]-N-ethyl-2-methyl-N-prop-1-en-2-ylhept-2-enamide (CID 143232012) is (E)-3-[(C-butan-2-yl-N-cyclohexylcarbonimidoyl)amino]-N-ethyl-2-methyl-N-prop-1-en-2-ylhept-2-enamide.
What is the SMILES notation for (E)-3-[(C-butan-2-yl-N-cyclohexylcarbonimidoyl)amino]-N-ethyl-2-methyl-N-prop-1-en-2-ylhept-2-enamide?
The canonical SMILES for (E)-3-[(C-butan-2-yl-N-cyclohexylcarbonimidoyl)amino]-N-ethyl-2-methyl-N-prop-1-en-2-ylhept-2-enamide is C=C(C)N(CC)C(=O)/C(C)=C(\CCCC)N/C(=N/C1CCCCC1)C(C)CC.
What is the InChIKey of (E)-3-[(C-butan-2-yl-N-cyclohexylcarbonimidoyl)amino]-N-ethyl-2-methyl-N-prop-1-en-2-ylhept-2-enamide?
The InChIKey is PADUCXOQJKKHDF-LSDHQDQOSA-N. The full InChI is InChI=1S/C24H43N3O/c1-8-11-17-22(20(7)24(28)27(10-3)18(4)5)26-23(19(6)9-2)25-21-15-13-12-14-16-21/h19,21H,4,8-17H2,1-3,5-7H3,(H,25,26)/b22-20+.
What are the key properties of (E)-3-[(C-butan-2-yl-N-cyclohexylcarbonimidoyl)amino]-N-ethyl-2-methyl-N-prop-1-en-2-ylhept-2-enamide?
(E)-3-[(C-butan-2-yl-N-cyclohexylcarbonimidoyl)amino]-N-ethyl-2-methyl-N-prop-1-en-2-ylhept-2-enamide has a molecular weight of 389.63 g/mol, XLogP of 6.20, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(C-butan-2-yl-N-cyclohexylcarbonimidoyl)amino]-N-ethyl-2-methyl-N-prop-1-en-2-ylhept-2-enamide is sourced from PubChem (CID 143232012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).