N-(5-chloro-2-pyridinyl)-2-[[(Z,2E)-2-ethylidene-9-imino-9-piperidin-1-ylnon-6-enoyl]amino]-5-methoxybenzamide;ethane

C31H42ClN5O3 — CID 142083552

IUPACN-(5-chloro-2-pyridinyl)-2-[[(Z,2E)-2-ethylidene-9-imino-9-piperidin-1-ylnon-6-enoyl]amino]-5-methoxybenzamide;ethane
SMILESCC.[H]/N=C(/C/C=C\CCC/C(=C\C)C(=O)Nc1ccc(OC)cc1C(=O)Nc1ccc(Cl)cn1)N1CCCCC1
InChIInChI=1S/C29H36ClN5O3.C2H6/c1-3-21(11-7-4-5-8-12-26(31)35-17-9-6-10-18-35)28(36)33-25-15-14-23(38-2)19-24(25)29(37)34-27-16-13-22(30)20-32-27;1-2/h3,5,8,13-16,19-20,31H,4,6-7,9-12,17-18H2,1-2H3,(H,33,36)(H,32,34,37);1-2H3/b8-5-,21-3+,31-26-;
InChIKeyLOFDQYSZAGBJOV-QTCAOHIHSA-N
MW568.16 g/mol
LogP7.49
Rot. Bonds11

About N-(5-chloro-2-pyridinyl)-2-[[(Z,2E)-2-ethylidene-9-imino-9-piperidin-1-ylnon-6-enoyl]amino]-5-methoxybenzamide;ethane

N-(5-chloro-2-pyridinyl)-2-[[(Z,2E)-2-ethylidene-9-imino-9-piperidin-1-ylnon-6-enoyl]amino]-5-methoxybenzamide;ethane (PubChem CID 142083552) has the molecular formula C31H42ClN5O3 and a molecular weight of 568.16 g/mol. Its IUPAC name is N-(5-chloro-2-pyridinyl)-2-[[(Z,2E)-2-ethylidene-9-imino-9-piperidin-1-ylnon-6-enoyl]amino]-5-methoxybenzamide;ethane.

Molecular Properties

Compound NameN-(5-chloro-2-pyridinyl)-2-[[(Z,2E)-2-ethylidene-9-imino-9-piperidin-1-ylnon-6-enoyl]amino]-5-methoxybenzamide;ethane
PubChem CID142083552
Molecular FormulaC31H42ClN5O3
Molecular Weight568.16 g/mol
Exact Mass567.30
IUPAC NameN-(5-chloro-2-pyridinyl)-2-[[(Z,2E)-2-ethylidene-9-imino-9-piperidin-1-ylnon-6-enoyl]amino]-5-methoxybenzamide;ethane
SMILESCC.[H]/N=C(/C/C=C\CCC/C(=C\C)C(=O)Nc1ccc(OC)cc1C(=O)Nc1ccc(Cl)cn1)N1CCCCC1
InChIInChI=1S/C29H36ClN5O3.C2H6/c1-3-21(11-7-4-5-8-12-26(31)35-17-9-6-10-18-35)28(36)33-25-15-14-23(38-2)19-24(25)29(37)34-27-16-13-22(30)20-32-27;1-2/h3,5,8,13-16,19-20,31H,4,6-7,9-12,17-18H2,1-2H3,(H,33,36)(H,32,34,37);1-2H3/b8-5-,21-3+,31-26-;
InChIKeyLOFDQYSZAGBJOV-QTCAOHIHSA-N
XLogP7.49
TPSA107.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.16
LogP ≤ 57.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(5-chloro-2-pyridinyl)-5-methoxy-2-[[4-(pyrrolidine-1-carboximidoyl)phenyl]methylamino]benzamide
CID 18728185
2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]phenoxy]acetic acid
CID 18727565
ethane;ethyl 2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[[(Z,2E)-6-cyano-2-ethylidenehex-4-enoyl]amino]phenoxy]acetate
CID 142083438
N-(5-chloro-2-pyridinyl)-5-methyl-2-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]benzamide
CID 18728187
1-N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-methoxyphenyl]-4-N-hydroxybenzene-1,4-dicarboxamide
CID 143758587
N-(5-chloro-2-pyridinyl)-5-methoxy-2-[[(2E)-penta-2,4-dienoyl]amino]benzamide
CID 142083271
N-(4-chlorophenyl)-2-[[hydroxy-[4-(pyrrolidine-1-carboximidoyl)phenyl]methyl]amino]-5-methoxybenzamide
CID 134244076
N-(5-chloro-2-pyridinyl)-5-fluoro-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide
CID 10183390
2-[[4-(aziridine-1-carboximidoyl)benzoyl]amino]-N-(4-chlorophenyl)-5-methoxybenzamide
CID 18727649
N-(5-chloro-2-pyridinyl)-2-[[2-(1,2-dimethyl-3,5-dioxo-1,2,4-triazolidine-4-carbonyl)benzoyl]amino]-5-methoxybenzamide
CID 165367029
5-chloro-N-(5-methyl-2-pyridinyl)-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide
CID 59020840
N-(5-chloro-2-pyridinyl)-2-[(4-cyanobenzoyl)amino]-5-methoxybenzamide
CID 22596384

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-pyridinyl)-2-[[(Z,2E)-2-ethylidene-9-imino-9-piperidin-1-ylnon-6-enoyl]amino]-5-methoxybenzamide;ethane?
The IUPAC name of N-(5-chloro-2-pyridinyl)-2-[[(Z,2E)-2-ethylidene-9-imino-9-piperidin-1-ylnon-6-enoyl]amino]-5-methoxybenzamide;ethane (CID 142083552) is N-(5-chloro-2-pyridinyl)-2-[[(Z,2E)-2-ethylidene-9-imino-9-piperidin-1-ylnon-6-enoyl]amino]-5-methoxybenzamide;ethane.
What is the SMILES notation for N-(5-chloro-2-pyridinyl)-2-[[(Z,2E)-2-ethylidene-9-imino-9-piperidin-1-ylnon-6-enoyl]amino]-5-methoxybenzamide;ethane?
The canonical SMILES for N-(5-chloro-2-pyridinyl)-2-[[(Z,2E)-2-ethylidene-9-imino-9-piperidin-1-ylnon-6-enoyl]amino]-5-methoxybenzamide;ethane is CC.[H]/N=C(/C/C=C\CCC/C(=C\C)C(=O)Nc1ccc(OC)cc1C(=O)Nc1ccc(Cl)cn1)N1CCCCC1.
What is the InChIKey of N-(5-chloro-2-pyridinyl)-2-[[(Z,2E)-2-ethylidene-9-imino-9-piperidin-1-ylnon-6-enoyl]amino]-5-methoxybenzamide;ethane?
The InChIKey is LOFDQYSZAGBJOV-QTCAOHIHSA-N. The full InChI is InChI=1S/C29H36ClN5O3.C2H6/c1-3-21(11-7-4-5-8-12-26(31)35-17-9-6-10-18-35)28(36)33-25-15-14-23(38-2)19-24(25)29(37)34-27-16-13-22(30)20-32-27;1-2/h3,5,8,13-16,19-20,31H,4,6-7,9-12,17-18H2,1-2H3,(H,33,36)(H,32,34,37);1-2H3/b8-5-,21-3+,31-26-;.
What are the key properties of N-(5-chloro-2-pyridinyl)-2-[[(Z,2E)-2-ethylidene-9-imino-9-piperidin-1-ylnon-6-enoyl]amino]-5-methoxybenzamide;ethane?
N-(5-chloro-2-pyridinyl)-2-[[(Z,2E)-2-ethylidene-9-imino-9-piperidin-1-ylnon-6-enoyl]amino]-5-methoxybenzamide;ethane has a molecular weight of 568.16 g/mol, XLogP of 7.49, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-pyridinyl)-2-[[(Z,2E)-2-ethylidene-9-imino-9-piperidin-1-ylnon-6-enoyl]amino]-5-methoxybenzamide;ethane is sourced from PubChem (CID 142083552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).