chloromethane;[1-(4-chlorophenyl)-2-[(5Z)-octa-1,5-dien-4-yl]-5-[(propan-2-ylamino)methyl]imidazol-4-yl]-piperidin-1-ylmethanone

C28H40Cl2N4O — CID 142992075

IUPACchloromethane;[1-(4-chlorophenyl)-2-[(5Z)-octa-1,5-dien-4-yl]-5-[(propan-2-ylamino)methyl]imidazol-4-yl]-piperidin-1-ylmethanone
SMILESC=CCC(/C=C\CC)c1nc(C(=O)N2CCCCC2)c(CNC(C)C)n1-c1ccc(Cl)cc1.CCl
InChIInChI=1S/C27H37ClN4O.CH3Cl/c1-5-7-12-21(11-6-2)26-30-25(27(33)31-17-9-8-10-18-31)24(19-29-20(3)4)32(26)23-15-13-22(28)14-16-23;1-2/h6-7,12-16,20-21,29H,2,5,8-11,17-19H2,1,3-4H3;1H3/b12-7-;
InChIKeyWJHWNUNXOIWLBZ-OZLKFZLXSA-N
MW519.56 g/mol
LogP7.13
Rot. Bonds10

About chloromethane;[1-(4-chlorophenyl)-2-[(5Z)-octa-1,5-dien-4-yl]-5-[(propan-2-ylamino)methyl]imidazol-4-yl]-piperidin-1-ylmethanone

chloromethane;[1-(4-chlorophenyl)-2-[(5Z)-octa-1,5-dien-4-yl]-5-[(propan-2-ylamino)methyl]imidazol-4-yl]-piperidin-1-ylmethanone (PubChem CID 142992075) has the molecular formula C28H40Cl2N4O and a molecular weight of 519.56 g/mol. Its IUPAC name is chloromethane;[1-(4-chlorophenyl)-2-[(5Z)-octa-1,5-dien-4-yl]-5-[(propan-2-ylamino)methyl]imidazol-4-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Namechloromethane;[1-(4-chlorophenyl)-2-[(5Z)-octa-1,5-dien-4-yl]-5-[(propan-2-ylamino)methyl]imidazol-4-yl]-piperidin-1-ylmethanone
PubChem CID142992075
Molecular FormulaC28H40Cl2N4O
Molecular Weight519.56 g/mol
Exact Mass518.26
IUPAC Namechloromethane;[1-(4-chlorophenyl)-2-[(5Z)-octa-1,5-dien-4-yl]-5-[(propan-2-ylamino)methyl]imidazol-4-yl]-piperidin-1-ylmethanone
SMILESC=CCC(/C=C\CC)c1nc(C(=O)N2CCCCC2)c(CNC(C)C)n1-c1ccc(Cl)cc1.CCl
InChIInChI=1S/C27H37ClN4O.CH3Cl/c1-5-7-12-21(11-6-2)26-30-25(27(33)31-17-9-8-10-18-31)24(19-29-20(3)4)32(26)23-15-13-22(28)14-16-23;1-2/h6-7,12-16,20-21,29H,2,5,8-11,17-19H2,1,3-4H3;1H3/b12-7-;
InChIKeyWJHWNUNXOIWLBZ-OZLKFZLXSA-N
XLogP7.13
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.56
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of chloromethane;[1-(4-chlorophenyl)-2-[(5Z)-octa-1,5-dien-4-yl]-5-[(propan-2-ylamino)methyl]imidazol-4-yl]-piperidin-1-ylmethanone?
The IUPAC name of chloromethane;[1-(4-chlorophenyl)-2-[(5Z)-octa-1,5-dien-4-yl]-5-[(propan-2-ylamino)methyl]imidazol-4-yl]-piperidin-1-ylmethanone (CID 142992075) is chloromethane;[1-(4-chlorophenyl)-2-[(5Z)-octa-1,5-dien-4-yl]-5-[(propan-2-ylamino)methyl]imidazol-4-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for chloromethane;[1-(4-chlorophenyl)-2-[(5Z)-octa-1,5-dien-4-yl]-5-[(propan-2-ylamino)methyl]imidazol-4-yl]-piperidin-1-ylmethanone?
The canonical SMILES for chloromethane;[1-(4-chlorophenyl)-2-[(5Z)-octa-1,5-dien-4-yl]-5-[(propan-2-ylamino)methyl]imidazol-4-yl]-piperidin-1-ylmethanone is C=CCC(/C=C\CC)c1nc(C(=O)N2CCCCC2)c(CNC(C)C)n1-c1ccc(Cl)cc1.CCl.
What is the InChIKey of chloromethane;[1-(4-chlorophenyl)-2-[(5Z)-octa-1,5-dien-4-yl]-5-[(propan-2-ylamino)methyl]imidazol-4-yl]-piperidin-1-ylmethanone?
The InChIKey is WJHWNUNXOIWLBZ-OZLKFZLXSA-N. The full InChI is InChI=1S/C27H37ClN4O.CH3Cl/c1-5-7-12-21(11-6-2)26-30-25(27(33)31-17-9-8-10-18-31)24(19-29-20(3)4)32(26)23-15-13-22(28)14-16-23;1-2/h6-7,12-16,20-21,29H,2,5,8-11,17-19H2,1,3-4H3;1H3/b12-7-;.
What are the key properties of chloromethane;[1-(4-chlorophenyl)-2-[(5Z)-octa-1,5-dien-4-yl]-5-[(propan-2-ylamino)methyl]imidazol-4-yl]-piperidin-1-ylmethanone?
chloromethane;[1-(4-chlorophenyl)-2-[(5Z)-octa-1,5-dien-4-yl]-5-[(propan-2-ylamino)methyl]imidazol-4-yl]-piperidin-1-ylmethanone has a molecular weight of 519.56 g/mol, XLogP of 7.13, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethane;[1-(4-chlorophenyl)-2-[(5Z)-octa-1,5-dien-4-yl]-5-[(propan-2-ylamino)methyl]imidazol-4-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 142992075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).