N-[C-methyl-N-[(3Z)-3-[2-(pyridin-3-ylmethoxy)-4-pyridinyl]hepta-1,3,5-trien-2-yl]carbonimidoyl]cyclopropanecarboxamide

C24H26N4O2 — CID 136657856

IUPACN-[C-methyl-N-[(3Z)-3-[2-(pyridin-3-ylmethoxy)-4-pyridinyl]hepta-1,3,5-trien-2-yl]carbonimidoyl]cyclopropanecarboxamide
SMILESC=C(/N=C(\C)NC(=O)C1CC1)/C(=C\C=CC)c1ccnc(OCc2cccnc2)c1
InChIInChI=1S/C24H26N4O2/c1-4-5-8-22(17(2)27-18(3)28-24(29)20-9-10-20)21-11-13-26-23(14-21)30-16-19-7-6-12-25-15-19/h4-8,11-15,20H,2,9-10,16H2,1,3H3,(H,27,28,29)/b5-4?,22-8+
InChIKeyNYJHBACTRSEHSC-UBZPUGBTSA-N
MW402.50 g/mol
LogP4.47
Rot. Bonds8

About N-[C-methyl-N-[(3Z)-3-[2-(pyridin-3-ylmethoxy)-4-pyridinyl]hepta-1,3,5-trien-2-yl]carbonimidoyl]cyclopropanecarboxamide

N-[C-methyl-N-[(3Z)-3-[2-(pyridin-3-ylmethoxy)-4-pyridinyl]hepta-1,3,5-trien-2-yl]carbonimidoyl]cyclopropanecarboxamide (PubChem CID 136657856) has the molecular formula C24H26N4O2 and a molecular weight of 402.50 g/mol. Its IUPAC name is N-[C-methyl-N-[(3Z)-3-[2-(pyridin-3-ylmethoxy)-4-pyridinyl]hepta-1,3,5-trien-2-yl]carbonimidoyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[C-methyl-N-[(3Z)-3-[2-(pyridin-3-ylmethoxy)-4-pyridinyl]hepta-1,3,5-trien-2-yl]carbonimidoyl]cyclopropanecarboxamide
PubChem CID136657856
Molecular FormulaC24H26N4O2
Molecular Weight402.50 g/mol
Exact Mass402.21
IUPAC NameN-[C-methyl-N-[(3Z)-3-[2-(pyridin-3-ylmethoxy)-4-pyridinyl]hepta-1,3,5-trien-2-yl]carbonimidoyl]cyclopropanecarboxamide
SMILESC=C(/N=C(\C)NC(=O)C1CC1)/C(=C\C=CC)c1ccnc(OCc2cccnc2)c1
InChIInChI=1S/C24H26N4O2/c1-4-5-8-22(17(2)27-18(3)28-24(29)20-9-10-20)21-11-13-26-23(14-21)30-16-19-7-6-12-25-15-19/h4-8,11-15,20H,2,9-10,16H2,1,3H3,(H,27,28,29)/b5-4?,22-8+
InChIKeyNYJHBACTRSEHSC-UBZPUGBTSA-N
XLogP4.47
TPSA76.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

4-[(2-phenylmethoxypyridine-4-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 120524557
N-[2-(cyclohexanecarbonylamino)ethyl]-3-ethoxy-4-(pyridin-3-ylmethoxy)benzamide
CID 55853763
2-cyclopentyloxy-N-(pyridin-3-ylmethyl)pyridine-4-carboxamide
CID 91815462
(3Z,5Z)-3-(2-methylbut-1-enyl)-N-[5-[3-[5-(pyridin-3-ylmethoxysulfanylamino)-1,3,4-thiadiazol-2-yl]cyclopentyl]-1,3,4-thiadiazol-2-yl]hepta-3,5-dienamide
CID 144631108
N-hydroxy-3-(pyridin-3-ylmethoxy)quinoxaline-6-carboxamide
CID 162733708
N-methoxy-2-phenylmethoxypyridine-4-carboxamide
CID 47366546
N-ethyl-2-phenylmethoxypyridine-4-carboxamide
CID 47366269
N-[(5S)-5-methyl-2-(pyridin-3-ylmethoxy)cyclohexen-1-yl]acetamide
CID 142096015
1-[3-(pyridin-3-ylmethoxy)phenyl]ethanone
CID 24704115
(2-methoxy-4-pyridinyl)-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]methanone
CID 70710793
N'-(3,4-dimethoxybenzoyl)-2-phenylmethoxypyridine-4-carbohydrazide
CID 55996835
1-piperidin-4-yl-2-pyridin-3-ylethanone
CID 83687076

Frequently Asked Questions

What is the IUPAC name of N-[C-methyl-N-[(3Z)-3-[2-(pyridin-3-ylmethoxy)-4-pyridinyl]hepta-1,3,5-trien-2-yl]carbonimidoyl]cyclopropanecarboxamide?
The IUPAC name of N-[C-methyl-N-[(3Z)-3-[2-(pyridin-3-ylmethoxy)-4-pyridinyl]hepta-1,3,5-trien-2-yl]carbonimidoyl]cyclopropanecarboxamide (CID 136657856) is N-[C-methyl-N-[(3Z)-3-[2-(pyridin-3-ylmethoxy)-4-pyridinyl]hepta-1,3,5-trien-2-yl]carbonimidoyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[C-methyl-N-[(3Z)-3-[2-(pyridin-3-ylmethoxy)-4-pyridinyl]hepta-1,3,5-trien-2-yl]carbonimidoyl]cyclopropanecarboxamide?
The canonical SMILES for N-[C-methyl-N-[(3Z)-3-[2-(pyridin-3-ylmethoxy)-4-pyridinyl]hepta-1,3,5-trien-2-yl]carbonimidoyl]cyclopropanecarboxamide is C=C(/N=C(\C)NC(=O)C1CC1)/C(=C\C=CC)c1ccnc(OCc2cccnc2)c1.
What is the InChIKey of N-[C-methyl-N-[(3Z)-3-[2-(pyridin-3-ylmethoxy)-4-pyridinyl]hepta-1,3,5-trien-2-yl]carbonimidoyl]cyclopropanecarboxamide?
The InChIKey is NYJHBACTRSEHSC-UBZPUGBTSA-N. The full InChI is InChI=1S/C24H26N4O2/c1-4-5-8-22(17(2)27-18(3)28-24(29)20-9-10-20)21-11-13-26-23(14-21)30-16-19-7-6-12-25-15-19/h4-8,11-15,20H,2,9-10,16H2,1,3H3,(H,27,28,29)/b5-4?,22-8+.
What are the key properties of N-[C-methyl-N-[(3Z)-3-[2-(pyridin-3-ylmethoxy)-4-pyridinyl]hepta-1,3,5-trien-2-yl]carbonimidoyl]cyclopropanecarboxamide?
N-[C-methyl-N-[(3Z)-3-[2-(pyridin-3-ylmethoxy)-4-pyridinyl]hepta-1,3,5-trien-2-yl]carbonimidoyl]cyclopropanecarboxamide has a molecular weight of 402.50 g/mol, XLogP of 4.47, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[C-methyl-N-[(3Z)-3-[2-(pyridin-3-ylmethoxy)-4-pyridinyl]hepta-1,3,5-trien-2-yl]carbonimidoyl]cyclopropanecarboxamide is sourced from PubChem (CID 136657856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).