6-(ethylamino)-N-[3-[(1S)-1-[1-[(3E)-2-methylocta-1,3-dien-5-yn-3-yl]iminopropan-2-ylamino]ethyl]phenyl]pyridine-3-carboxamide

C28H35N5O — CID 155750071

IUPAC6-(ethylamino)-N-[3-[(1S)-1-[1-[(3E)-2-methylocta-1,3-dien-5-yn-3-yl]iminopropan-2-ylamino]ethyl]phenyl]pyridine-3-carboxamide
SMILESC=C(C)C(=C\C#CCC)/N=C/C(C)N[C@@H](C)c1cccc(NC(=O)c2ccc(NCC)nc2)c1
InChIInChI=1S/C28H35N5O/c1-7-9-10-14-26(20(3)4)30-18-21(5)32-22(6)23-12-11-13-25(17-23)33-28(34)24-15-16-27(29-8-2)31-19-24/h11-19,21-22,32H,3,7-8H2,1-2,4-6H3,(H,29,31)(H,33,34)/b26-14+,30-18+/t21?,22-/m0/s1
InChIKeyXAEPHXQAGWYHPZ-CMRBLWBOSA-N
MW457.62 g/mol
LogP5.75
Rot. Bonds10

About 6-(ethylamino)-N-[3-[(1S)-1-[1-[(3E)-2-methylocta-1,3-dien-5-yn-3-yl]iminopropan-2-ylamino]ethyl]phenyl]pyridine-3-carboxamide

6-(ethylamino)-N-[3-[(1S)-1-[1-[(3E)-2-methylocta-1,3-dien-5-yn-3-yl]iminopropan-2-ylamino]ethyl]phenyl]pyridine-3-carboxamide (PubChem CID 155750071) has the molecular formula C28H35N5O and a molecular weight of 457.62 g/mol. Its IUPAC name is 6-(ethylamino)-N-[3-[(1S)-1-[1-[(3E)-2-methylocta-1,3-dien-5-yn-3-yl]iminopropan-2-ylamino]ethyl]phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-(ethylamino)-N-[3-[(1S)-1-[1-[(3E)-2-methylocta-1,3-dien-5-yn-3-yl]iminopropan-2-ylamino]ethyl]phenyl]pyridine-3-carboxamide
PubChem CID155750071
Molecular FormulaC28H35N5O
Molecular Weight457.62 g/mol
Exact Mass457.28
IUPAC Name6-(ethylamino)-N-[3-[(1S)-1-[1-[(3E)-2-methylocta-1,3-dien-5-yn-3-yl]iminopropan-2-ylamino]ethyl]phenyl]pyridine-3-carboxamide
SMILESC=C(C)C(=C\C#CCC)/N=C/C(C)N[C@@H](C)c1cccc(NC(=O)c2ccc(NCC)nc2)c1
InChIInChI=1S/C28H35N5O/c1-7-9-10-14-26(20(3)4)30-18-21(5)32-22(6)23-12-11-13-25(17-23)33-28(34)24-15-16-27(29-8-2)31-19-24/h11-19,21-22,32H,3,7-8H2,1-2,4-6H3,(H,29,31)(H,33,34)/b26-14+,30-18+/t21?,22-/m0/s1
InChIKeyXAEPHXQAGWYHPZ-CMRBLWBOSA-N
XLogP5.75
TPSA78.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.62
LogP ≤ 55.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-(ethylamino)-N-[3-[(1S)-1-[1-[(3E)-2-methylocta-1,3-dien-5-yn-3-yl]iminopropan-2-ylamino]ethyl]phenyl]pyridine-3-carboxamide with MolForge

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Related Compounds

6-(ethylamino)-N-(1-phenylethyl)pyridine-3-carboxamide
CID 62165290
6-(ethylamino)-N-(4-propan-2-ylphenyl)pyridine-3-carboxamide
CID 62171187
N-(3,5-dichloro-4-fluorophenyl)-6-(ethylamino)pyridine-3-carboxamide
CID 107578414
N-(3-acetylphenyl)-6-(butylamino)pyridine-3-carboxamide
CID 109151637
N-(3-chloro-4-methylphenyl)-6-(ethylamino)pyridine-3-carboxamide
CID 62184769
6-(ethylamino)-N-(4-ethylphenyl)pyridine-3-carboxamide
CID 62166937
6-(ethylamino)-N-(4-iodophenyl)pyridine-3-carboxamide
CID 62166329
6-(ethylamino)-N-methylpyridine-3-carboxamide
CID 60732249
N-(3-acetamidophenyl)-6-(2-phenylethylamino)pyridine-3-carboxamide
CID 109158260
N-(3-acetamidophenyl)-6-(3-methoxypropylamino)pyridine-3-carboxamide
CID 109153216
N-(3-chlorophenyl)-6-(1-phenylethylamino)pyridine-3-carboxamide
CID 109156138
N-(3-acetamidophenyl)-6-[3-(dimethylamino)propylamino]pyridine-3-carboxamide
CID 109154328

Frequently Asked Questions

What is the IUPAC name of 6-(ethylamino)-N-[3-[(1S)-1-[1-[(3E)-2-methylocta-1,3-dien-5-yn-3-yl]iminopropan-2-ylamino]ethyl]phenyl]pyridine-3-carboxamide?
The IUPAC name of 6-(ethylamino)-N-[3-[(1S)-1-[1-[(3E)-2-methylocta-1,3-dien-5-yn-3-yl]iminopropan-2-ylamino]ethyl]phenyl]pyridine-3-carboxamide (CID 155750071) is 6-(ethylamino)-N-[3-[(1S)-1-[1-[(3E)-2-methylocta-1,3-dien-5-yn-3-yl]iminopropan-2-ylamino]ethyl]phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-(ethylamino)-N-[3-[(1S)-1-[1-[(3E)-2-methylocta-1,3-dien-5-yn-3-yl]iminopropan-2-ylamino]ethyl]phenyl]pyridine-3-carboxamide?
The canonical SMILES for 6-(ethylamino)-N-[3-[(1S)-1-[1-[(3E)-2-methylocta-1,3-dien-5-yn-3-yl]iminopropan-2-ylamino]ethyl]phenyl]pyridine-3-carboxamide is C=C(C)C(=C\C#CCC)/N=C/C(C)N[C@@H](C)c1cccc(NC(=O)c2ccc(NCC)nc2)c1.
What is the InChIKey of 6-(ethylamino)-N-[3-[(1S)-1-[1-[(3E)-2-methylocta-1,3-dien-5-yn-3-yl]iminopropan-2-ylamino]ethyl]phenyl]pyridine-3-carboxamide?
The InChIKey is XAEPHXQAGWYHPZ-CMRBLWBOSA-N. The full InChI is InChI=1S/C28H35N5O/c1-7-9-10-14-26(20(3)4)30-18-21(5)32-22(6)23-12-11-13-25(17-23)33-28(34)24-15-16-27(29-8-2)31-19-24/h11-19,21-22,32H,3,7-8H2,1-2,4-6H3,(H,29,31)(H,33,34)/b26-14+,30-18+/t21?,22-/m0/s1.
What are the key properties of 6-(ethylamino)-N-[3-[(1S)-1-[1-[(3E)-2-methylocta-1,3-dien-5-yn-3-yl]iminopropan-2-ylamino]ethyl]phenyl]pyridine-3-carboxamide?
6-(ethylamino)-N-[3-[(1S)-1-[1-[(3E)-2-methylocta-1,3-dien-5-yn-3-yl]iminopropan-2-ylamino]ethyl]phenyl]pyridine-3-carboxamide has a molecular weight of 457.62 g/mol, XLogP of 5.75, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(ethylamino)-N-[3-[(1S)-1-[1-[(3E)-2-methylocta-1,3-dien-5-yn-3-yl]iminopropan-2-ylamino]ethyl]phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 155750071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).