N-[(4Z,6E,7E)-6-ethylidene-9-methyl-8-[2-methyl-5-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]-7-propyldeca-4,7-dien-3-ylidene]ethanimidamide

C33H49N3O — CID 145432400

IUPACN-[(4Z,6E,7E)-6-ethylidene-9-methyl-8-[2-methyl-5-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]-7-propyldeca-4,7-dien-3-ylidene]ethanimidamide
SMILES[H]/N=C(C)/N=C(/C=C\C(=C/C)\C(CCC)=C(\c1cc(C2CCN(C3COC3)CC2)ccc1C)C(C)C)CC
InChIInChI=1S/C33H49N3O/c1-8-11-31(26(9-2)14-15-29(10-3)35-25(7)34)33(23(4)5)32-20-28(13-12-24(32)6)27-16-18-36(19-17-27)30-21-37-22-30/h9,12-15,20,23,27,30,34H,8,10-11,16-19,21-22H2,1-7H3/b15-14-,26-9+,33-31+,34-25+,35-29+
InChIKeyMJMNIUXZASNYGJ-JTHZTBJBSA-N
MW503.78 g/mol
LogP8.13
Rot. Bonds10

About N-[(4Z,6E,7E)-6-ethylidene-9-methyl-8-[2-methyl-5-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]-7-propyldeca-4,7-dien-3-ylidene]ethanimidamide

N-[(4Z,6E,7E)-6-ethylidene-9-methyl-8-[2-methyl-5-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]-7-propyldeca-4,7-dien-3-ylidene]ethanimidamide (PubChem CID 145432400) has the molecular formula C33H49N3O and a molecular weight of 503.78 g/mol. Its IUPAC name is N-[(4Z,6E,7E)-6-ethylidene-9-methyl-8-[2-methyl-5-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]-7-propyldeca-4,7-dien-3-ylidene]ethanimidamide.

Molecular Properties

Compound NameN-[(4Z,6E,7E)-6-ethylidene-9-methyl-8-[2-methyl-5-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]-7-propyldeca-4,7-dien-3-ylidene]ethanimidamide
PubChem CID145432400
Molecular FormulaC33H49N3O
Molecular Weight503.78 g/mol
Exact Mass503.39
IUPAC NameN-[(4Z,6E,7E)-6-ethylidene-9-methyl-8-[2-methyl-5-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]-7-propyldeca-4,7-dien-3-ylidene]ethanimidamide
SMILES[H]/N=C(C)/N=C(/C=C\C(=C/C)\C(CCC)=C(\c1cc(C2CCN(C3COC3)CC2)ccc1C)C(C)C)CC
InChIInChI=1S/C33H49N3O/c1-8-11-31(26(9-2)14-15-29(10-3)35-25(7)34)33(23(4)5)32-20-28(13-12-24(32)6)27-16-18-36(19-17-27)30-21-37-22-30/h9,12-15,20,23,27,30,34H,8,10-11,16-19,21-22H2,1-7H3/b15-14-,26-9+,33-31+,34-25+,35-29+
InChIKeyMJMNIUXZASNYGJ-JTHZTBJBSA-N
XLogP8.13
TPSA48.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.78
LogP ≤ 58.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4Z,6E,7E)-6-ethylidene-9-methyl-8-[2-methyl-5-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]-7-propyldeca-4,7-dien-3-ylidene]ethanimidamide?
The IUPAC name of N-[(4Z,6E,7E)-6-ethylidene-9-methyl-8-[2-methyl-5-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]-7-propyldeca-4,7-dien-3-ylidene]ethanimidamide (CID 145432400) is N-[(4Z,6E,7E)-6-ethylidene-9-methyl-8-[2-methyl-5-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]-7-propyldeca-4,7-dien-3-ylidene]ethanimidamide.
What is the SMILES notation for N-[(4Z,6E,7E)-6-ethylidene-9-methyl-8-[2-methyl-5-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]-7-propyldeca-4,7-dien-3-ylidene]ethanimidamide?
The canonical SMILES for N-[(4Z,6E,7E)-6-ethylidene-9-methyl-8-[2-methyl-5-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]-7-propyldeca-4,7-dien-3-ylidene]ethanimidamide is [H]/N=C(C)/N=C(/C=C\C(=C/C)\C(CCC)=C(\c1cc(C2CCN(C3COC3)CC2)ccc1C)C(C)C)CC.
What is the InChIKey of N-[(4Z,6E,7E)-6-ethylidene-9-methyl-8-[2-methyl-5-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]-7-propyldeca-4,7-dien-3-ylidene]ethanimidamide?
The InChIKey is MJMNIUXZASNYGJ-JTHZTBJBSA-N. The full InChI is InChI=1S/C33H49N3O/c1-8-11-31(26(9-2)14-15-29(10-3)35-25(7)34)33(23(4)5)32-20-28(13-12-24(32)6)27-16-18-36(19-17-27)30-21-37-22-30/h9,12-15,20,23,27,30,34H,8,10-11,16-19,21-22H2,1-7H3/b15-14-,26-9+,33-31+,34-25+,35-29+.
What are the key properties of N-[(4Z,6E,7E)-6-ethylidene-9-methyl-8-[2-methyl-5-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]-7-propyldeca-4,7-dien-3-ylidene]ethanimidamide?
N-[(4Z,6E,7E)-6-ethylidene-9-methyl-8-[2-methyl-5-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]-7-propyldeca-4,7-dien-3-ylidene]ethanimidamide has a molecular weight of 503.78 g/mol, XLogP of 8.13, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4Z,6E,7E)-6-ethylidene-9-methyl-8-[2-methyl-5-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]-7-propyldeca-4,7-dien-3-ylidene]ethanimidamide is sourced from PubChem (CID 145432400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).