About N-[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-4-yl]naphthalene-2-carboxamide
N-[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-4-yl]naphthalene-2-carboxamide (PubChem CID 44529306) has the molecular formula C30H33Cl2N3O2
and a molecular weight of 538.52 g/mol. Its IUPAC name is N-[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-4-yl]naphthalene-2-carboxamide.
Molecular Properties
| Compound Name | N-[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-4-yl]naphthalene-2-carboxamide |
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| PubChem CID | 44529306 |
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| Molecular Formula | C30H33Cl2N3O2 |
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| Molecular Weight | 538.52 g/mol |
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| Exact Mass | 537.19 |
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| IUPAC Name | N-[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-4-yl]naphthalene-2-carboxamide |
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| SMILES | O=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCCN1CCC(NC(=O)c2ccc3ccccc3c2)CC1 |
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| InChI | InChI=1S/C30H33Cl2N3O2/c31-27-12-8-22(20-28(27)32)9-13-29(36)33-16-4-1-5-17-35-18-14-26(15-19-35)34-30(37)25-11-10-23-6-2-3-7-24(23)21-25/h2-3,6-13,20-21,26H,1,4-5,14-19H2,(H,33,36)(H,34,37)/b13-9+ |
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| InChIKey | XITZHHGQQYHDGE-UKTHLTGXSA-N |
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| XLogP | 6.34 |
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| TPSA | 61.44 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 538.52 |
| LogP ≤ 5 | 6.34 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-4-yl]naphthalene-2-carboxamide?
The IUPAC name of N-[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-4-yl]naphthalene-2-carboxamide (CID 44529306) is N-[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-4-yl]naphthalene-2-carboxamide.
What is the SMILES notation for N-[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-4-yl]naphthalene-2-carboxamide?
The canonical SMILES for N-[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-4-yl]naphthalene-2-carboxamide is O=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCCN1CCC(NC(=O)c2ccc3ccccc3c2)CC1.
What is the InChIKey of N-[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-4-yl]naphthalene-2-carboxamide?
The InChIKey is XITZHHGQQYHDGE-UKTHLTGXSA-N. The full InChI is InChI=1S/C30H33Cl2N3O2/c31-27-12-8-22(20-28(27)32)9-13-29(36)33-16-4-1-5-17-35-18-14-26(15-19-35)34-30(37)25-11-10-23-6-2-3-7-24(23)21-25/h2-3,6-13,20-21,26H,1,4-5,14-19H2,(H,33,36)(H,34,37)/b13-9+.
What are the key properties of N-[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-4-yl]naphthalene-2-carboxamide?
N-[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-4-yl]naphthalene-2-carboxamide has a molecular weight of 538.52 g/mol, XLogP of 6.34, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-4-yl]naphthalene-2-carboxamide is sourced from PubChem (CID 44529306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).