(3E)-N-[2-(cyclopropylmethoxy)ethyl]-2-methyl-4-methylidene-3-[[methyl(2-propylpentyl)amino]methylidene]cyclohexa-1,5-diene-1-carboxamide

C25H40N2O2 — CID 144747473

IUPAC(3E)-N-[2-(cyclopropylmethoxy)ethyl]-2-methyl-4-methylidene-3-[[methyl(2-propylpentyl)amino]methylidene]cyclohexa-1,5-diene-1-carboxamide
SMILESC=c1ccc(C(=O)NCCOCC2CC2)c(C)/c1=C/N(C)CC(CCC)CCC
InChIInChI=1S/C25H40N2O2/c1-6-8-21(9-7-2)16-27(5)17-24-19(3)10-13-23(20(24)4)25(28)26-14-15-29-18-22-11-12-22/h10,13,17,21-22H,3,6-9,11-12,14-16,18H2,1-2,4-5H3,(H,26,28)/b24-17+
InChIKeyWPCUIEWQGCLYOD-JJIBRWJFSA-N
MW400.61 g/mol
LogP3.45
Rot. Bonds13

About (3E)-N-[2-(cyclopropylmethoxy)ethyl]-2-methyl-4-methylidene-3-[[methyl(2-propylpentyl)amino]methylidene]cyclohexa-1,5-diene-1-carboxamide

(3E)-N-[2-(cyclopropylmethoxy)ethyl]-2-methyl-4-methylidene-3-[[methyl(2-propylpentyl)amino]methylidene]cyclohexa-1,5-diene-1-carboxamide (PubChem CID 144747473) has the molecular formula C25H40N2O2 and a molecular weight of 400.61 g/mol. Its IUPAC name is (3E)-N-[2-(cyclopropylmethoxy)ethyl]-2-methyl-4-methylidene-3-[[methyl(2-propylpentyl)amino]methylidene]cyclohexa-1,5-diene-1-carboxamide.

Molecular Properties

Compound Name(3E)-N-[2-(cyclopropylmethoxy)ethyl]-2-methyl-4-methylidene-3-[[methyl(2-propylpentyl)amino]methylidene]cyclohexa-1,5-diene-1-carboxamide
PubChem CID144747473
Molecular FormulaC25H40N2O2
Molecular Weight400.61 g/mol
Exact Mass400.31
IUPAC Name(3E)-N-[2-(cyclopropylmethoxy)ethyl]-2-methyl-4-methylidene-3-[[methyl(2-propylpentyl)amino]methylidene]cyclohexa-1,5-diene-1-carboxamide
SMILESC=c1ccc(C(=O)NCCOCC2CC2)c(C)/c1=C/N(C)CC(CCC)CCC
InChIInChI=1S/C25H40N2O2/c1-6-8-21(9-7-2)16-27(5)17-24-19(3)10-13-23(20(24)4)25(28)26-14-15-29-18-22-11-12-22/h10,13,17,21-22H,3,6-9,11-12,14-16,18H2,1-2,4-5H3,(H,26,28)/b24-17+
InChIKeyWPCUIEWQGCLYOD-JJIBRWJFSA-N
XLogP3.45
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.61
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(cyclooct-4-en-1-ylmethyl)-3,9-dimethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-3,4-dihydro-2-benzazepine-8-carboxamide
CID 123470707
(3E)-2-ethyl-4-methylidene-3-[[methyl(2-methylbutyl)amino]methylidene]-N-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexa-1,5-diene-1-carboxamide
CID 144747390
(3E)-N-[2-(cyclopropylmethoxy)ethyl]-2-(difluoromethoxy)-3-[[2-ethylpentyl(methyl)amino]methylidene]-4-methylidenecyclohexa-1,5-diene-1-carboxamide
CID 144747419
(3E)-N-(2-cyclobutyloxy-6-fluoroheptyl)-2-ethyl-4-methylidene-3-[[methyl(2-methylbutyl)amino]methylidene]cyclohexa-1,5-diene-1-carboxamide
CID 144747578
(3E)-N-[2-(2-fluoroethoxy)ethyl]-2-methyl-4-methylidene-3-(4-propylheptylidene)cyclohexa-1,5-diene-1-carboxamide
CID 144747355
(3E)-2-methyl-4-methylidene-3-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methylidene]-N-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexa-1,5-diene-1-carboxamide
CID 145584565
2-(cycloheptylmethyl)-N-[2-(cyclopropylmethoxy)ethyl]-8-methyl-3H-isoquinoline-7-carboxamide
CID 123201210
N-(2-methoxyethyl)-3,9-dimethyl-2-(piperidin-4-ylmethyl)-3,4-dihydro-2-benzazepine-8-carboxamide
CID 123257785
N-[2-(cyclopropylmethoxy)ethyl]-3-ethylidene-2-methyl-4-(3-methyl-6-piperidin-4-ylhex-4-enylidene)cyclohexa-1,5-diene-1-carboxamide
CID 123358193
2-(cyclohex-3-en-1-ylmethyl)-N-(2-methoxybutyl)-6-methylisoquinoline-7-carboxamide
CID 123431252
(4aE,10E)-N-[2-(cyclopropylmethoxy)ethyl]-4-ethenyl-7-(4-ethyloctyl)-8-methyl-6,7,8,9-tetrahydrobenzo[8]annulene-3-carboxamide
CID 123508541
9-ethyl-N-(2-methoxyethyl)-3-methyl-2-(piperidin-4-ylmethyl)-3,4-dihydro-2-benzazepine-8-carboxamide
CID 123563182

Frequently Asked Questions

What is the IUPAC name of (3E)-N-[2-(cyclopropylmethoxy)ethyl]-2-methyl-4-methylidene-3-[[methyl(2-propylpentyl)amino]methylidene]cyclohexa-1,5-diene-1-carboxamide?
The IUPAC name of (3E)-N-[2-(cyclopropylmethoxy)ethyl]-2-methyl-4-methylidene-3-[[methyl(2-propylpentyl)amino]methylidene]cyclohexa-1,5-diene-1-carboxamide (CID 144747473) is (3E)-N-[2-(cyclopropylmethoxy)ethyl]-2-methyl-4-methylidene-3-[[methyl(2-propylpentyl)amino]methylidene]cyclohexa-1,5-diene-1-carboxamide.
What is the SMILES notation for (3E)-N-[2-(cyclopropylmethoxy)ethyl]-2-methyl-4-methylidene-3-[[methyl(2-propylpentyl)amino]methylidene]cyclohexa-1,5-diene-1-carboxamide?
The canonical SMILES for (3E)-N-[2-(cyclopropylmethoxy)ethyl]-2-methyl-4-methylidene-3-[[methyl(2-propylpentyl)amino]methylidene]cyclohexa-1,5-diene-1-carboxamide is C=c1ccc(C(=O)NCCOCC2CC2)c(C)/c1=C/N(C)CC(CCC)CCC.
What is the InChIKey of (3E)-N-[2-(cyclopropylmethoxy)ethyl]-2-methyl-4-methylidene-3-[[methyl(2-propylpentyl)amino]methylidene]cyclohexa-1,5-diene-1-carboxamide?
The InChIKey is WPCUIEWQGCLYOD-JJIBRWJFSA-N. The full InChI is InChI=1S/C25H40N2O2/c1-6-8-21(9-7-2)16-27(5)17-24-19(3)10-13-23(20(24)4)25(28)26-14-15-29-18-22-11-12-22/h10,13,17,21-22H,3,6-9,11-12,14-16,18H2,1-2,4-5H3,(H,26,28)/b24-17+.
What are the key properties of (3E)-N-[2-(cyclopropylmethoxy)ethyl]-2-methyl-4-methylidene-3-[[methyl(2-propylpentyl)amino]methylidene]cyclohexa-1,5-diene-1-carboxamide?
(3E)-N-[2-(cyclopropylmethoxy)ethyl]-2-methyl-4-methylidene-3-[[methyl(2-propylpentyl)amino]methylidene]cyclohexa-1,5-diene-1-carboxamide has a molecular weight of 400.61 g/mol, XLogP of 3.45, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-N-[2-(cyclopropylmethoxy)ethyl]-2-methyl-4-methylidene-3-[[methyl(2-propylpentyl)amino]methylidene]cyclohexa-1,5-diene-1-carboxamide is sourced from PubChem (CID 144747473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).