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

C24H37N3O2 — CID 134188616

IUPAC(3E)-N-[2-(cyclopropylmethoxy)ethyl]-2-methyl-4-methylidene-3-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methylidene]cyclohexa-1,5-diene-1-carboxamide
SMILESC=c1ccc(C(=O)NCCOCC2CC2)c(C)/c1=C/N(C)CC1CCN(C)CC1
InChIInChI=1S/C24H37N3O2/c1-18-5-8-22(24(28)25-11-14-29-17-21-6-7-21)19(2)23(18)16-27(4)15-20-9-12-26(3)13-10-20/h5,8,16,20-21H,1,6-7,9-15,17H2,2-4H3,(H,25,28)/b23-16+
InChIKeySWXZGCAFKVUURL-XQNSMLJCSA-N
MW399.58 g/mol
LogP1.57
Rot. Bonds9

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

(3E)-N-[2-(cyclopropylmethoxy)ethyl]-2-methyl-4-methylidene-3-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methylidene]cyclohexa-1,5-diene-1-carboxamide (PubChem CID 134188616) has the molecular formula C24H37N3O2 and a molecular weight of 399.58 g/mol. Its IUPAC name is (3E)-N-[2-(cyclopropylmethoxy)ethyl]-2-methyl-4-methylidene-3-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methylidene]cyclohexa-1,5-diene-1-carboxamide.

Molecular Properties

Compound Name(3E)-N-[2-(cyclopropylmethoxy)ethyl]-2-methyl-4-methylidene-3-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methylidene]cyclohexa-1,5-diene-1-carboxamide
PubChem CID134188616
Molecular FormulaC24H37N3O2
Molecular Weight399.58 g/mol
Exact Mass399.29
IUPAC Name(3E)-N-[2-(cyclopropylmethoxy)ethyl]-2-methyl-4-methylidene-3-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methylidene]cyclohexa-1,5-diene-1-carboxamide
SMILESC=c1ccc(C(=O)NCCOCC2CC2)c(C)/c1=C/N(C)CC1CCN(C)CC1
InChIInChI=1S/C24H37N3O2/c1-18-5-8-22(24(28)25-11-14-29-17-21-6-7-21)19(2)23(18)16-27(4)15-20-9-12-26(3)13-10-20/h5,8,16,20-21H,1,6-7,9-15,17H2,2-4H3,(H,25,28)/b23-16+
InChIKeySWXZGCAFKVUURL-XQNSMLJCSA-N
XLogP1.57
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.58
LogP ≤ 51.57
H-Bond Donors ≤ 51
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-[(1-methylpiperidin-4-yl)methyl]amino]methylidene]cyclohexa-1,5-diene-1-carboxamide?
The IUPAC name of (3E)-N-[2-(cyclopropylmethoxy)ethyl]-2-methyl-4-methylidene-3-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methylidene]cyclohexa-1,5-diene-1-carboxamide (CID 134188616) is (3E)-N-[2-(cyclopropylmethoxy)ethyl]-2-methyl-4-methylidene-3-[[methyl-[(1-methylpiperidin-4-yl)methyl]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-[(1-methylpiperidin-4-yl)methyl]amino]methylidene]cyclohexa-1,5-diene-1-carboxamide?
The canonical SMILES for (3E)-N-[2-(cyclopropylmethoxy)ethyl]-2-methyl-4-methylidene-3-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methylidene]cyclohexa-1,5-diene-1-carboxamide is C=c1ccc(C(=O)NCCOCC2CC2)c(C)/c1=C/N(C)CC1CCN(C)CC1.
What is the InChIKey of (3E)-N-[2-(cyclopropylmethoxy)ethyl]-2-methyl-4-methylidene-3-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methylidene]cyclohexa-1,5-diene-1-carboxamide?
The InChIKey is SWXZGCAFKVUURL-XQNSMLJCSA-N. The full InChI is InChI=1S/C24H37N3O2/c1-18-5-8-22(24(28)25-11-14-29-17-21-6-7-21)19(2)23(18)16-27(4)15-20-9-12-26(3)13-10-20/h5,8,16,20-21H,1,6-7,9-15,17H2,2-4H3,(H,25,28)/b23-16+.
What are the key properties of (3E)-N-[2-(cyclopropylmethoxy)ethyl]-2-methyl-4-methylidene-3-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methylidene]cyclohexa-1,5-diene-1-carboxamide?
(3E)-N-[2-(cyclopropylmethoxy)ethyl]-2-methyl-4-methylidene-3-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methylidene]cyclohexa-1,5-diene-1-carboxamide has a molecular weight of 399.58 g/mol, XLogP of 1.57, 9 rotatable bonds, 1 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-[(1-methylpiperidin-4-yl)methyl]amino]methylidene]cyclohexa-1,5-diene-1-carboxamide is sourced from PubChem (CID 134188616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).