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

C23H35N3O2 — CID 144747579

IUPAC(3E)-N-[2-(cyclopropylmethoxy)ethyl]-2-methyl-4-methylidene-3-[[methyl(piperidin-4-ylmethyl)amino]methylidene]cyclohexa-1,5-diene-1-carboxamide
SMILESC=c1ccc(C(=O)NCCOCC2CC2)c(C)/c1=C/N(C)CC1CCNCC1
InChIInChI=1S/C23H35N3O2/c1-17-4-7-21(23(27)25-12-13-28-16-20-5-6-20)18(2)22(17)15-26(3)14-19-8-10-24-11-9-19/h4,7,15,19-20,24H,1,5-6,8-14,16H2,2-3H3,(H,25,27)/b22-15+
InChIKeyPYUGIVCUJZCFLC-PXLXIMEGSA-N
MW385.55 g/mol
LogP1.23
Rot. Bonds9

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

(3E)-N-[2-(cyclopropylmethoxy)ethyl]-2-methyl-4-methylidene-3-[[methyl(piperidin-4-ylmethyl)amino]methylidene]cyclohexa-1,5-diene-1-carboxamide (PubChem CID 144747579) has the molecular formula C23H35N3O2 and a molecular weight of 385.55 g/mol. Its IUPAC name is (3E)-N-[2-(cyclopropylmethoxy)ethyl]-2-methyl-4-methylidene-3-[[methyl(piperidin-4-ylmethyl)amino]methylidene]cyclohexa-1,5-diene-1-carboxamide.

Molecular Properties

Compound Name(3E)-N-[2-(cyclopropylmethoxy)ethyl]-2-methyl-4-methylidene-3-[[methyl(piperidin-4-ylmethyl)amino]methylidene]cyclohexa-1,5-diene-1-carboxamide
PubChem CID144747579
Molecular FormulaC23H35N3O2
Molecular Weight385.55 g/mol
Exact Mass385.27
IUPAC Name(3E)-N-[2-(cyclopropylmethoxy)ethyl]-2-methyl-4-methylidene-3-[[methyl(piperidin-4-ylmethyl)amino]methylidene]cyclohexa-1,5-diene-1-carboxamide
SMILESC=c1ccc(C(=O)NCCOCC2CC2)c(C)/c1=C/N(C)CC1CCNCC1
InChIInChI=1S/C23H35N3O2/c1-17-4-7-21(23(27)25-12-13-28-16-20-5-6-20)18(2)22(17)15-26(3)14-19-8-10-24-11-9-19/h4,7,15,19-20,24H,1,5-6,8-14,16H2,2-3H3,(H,25,27)/b22-15+
InChIKeyPYUGIVCUJZCFLC-PXLXIMEGSA-N
XLogP1.23
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.55
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-N-[2-(cyclopropylmethoxy)ethyl]-2-methyl-4-methylidene-3-[[methyl(piperidin-4-ylmethyl)amino]methylidene]cyclohexa-1,5-diene-1-carboxamide?
The IUPAC name of (3E)-N-[2-(cyclopropylmethoxy)ethyl]-2-methyl-4-methylidene-3-[[methyl(piperidin-4-ylmethyl)amino]methylidene]cyclohexa-1,5-diene-1-carboxamide (CID 144747579) is (3E)-N-[2-(cyclopropylmethoxy)ethyl]-2-methyl-4-methylidene-3-[[methyl(piperidin-4-ylmethyl)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(piperidin-4-ylmethyl)amino]methylidene]cyclohexa-1,5-diene-1-carboxamide?
The canonical SMILES for (3E)-N-[2-(cyclopropylmethoxy)ethyl]-2-methyl-4-methylidene-3-[[methyl(piperidin-4-ylmethyl)amino]methylidene]cyclohexa-1,5-diene-1-carboxamide is C=c1ccc(C(=O)NCCOCC2CC2)c(C)/c1=C/N(C)CC1CCNCC1.
What is the InChIKey of (3E)-N-[2-(cyclopropylmethoxy)ethyl]-2-methyl-4-methylidene-3-[[methyl(piperidin-4-ylmethyl)amino]methylidene]cyclohexa-1,5-diene-1-carboxamide?
The InChIKey is PYUGIVCUJZCFLC-PXLXIMEGSA-N. The full InChI is InChI=1S/C23H35N3O2/c1-17-4-7-21(23(27)25-12-13-28-16-20-5-6-20)18(2)22(17)15-26(3)14-19-8-10-24-11-9-19/h4,7,15,19-20,24H,1,5-6,8-14,16H2,2-3H3,(H,25,27)/b22-15+.
What are the key properties of (3E)-N-[2-(cyclopropylmethoxy)ethyl]-2-methyl-4-methylidene-3-[[methyl(piperidin-4-ylmethyl)amino]methylidene]cyclohexa-1,5-diene-1-carboxamide?
(3E)-N-[2-(cyclopropylmethoxy)ethyl]-2-methyl-4-methylidene-3-[[methyl(piperidin-4-ylmethyl)amino]methylidene]cyclohexa-1,5-diene-1-carboxamide has a molecular weight of 385.55 g/mol, XLogP of 1.23, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-N-[2-(cyclopropylmethoxy)ethyl]-2-methyl-4-methylidene-3-[[methyl(piperidin-4-ylmethyl)amino]methylidene]cyclohexa-1,5-diene-1-carboxamide is sourced from PubChem (CID 144747579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).