3,5-dichloro-N-[[4-[(3-phenylpropylamino)methyl]cyclohexyl]methyl]benzamide

C24H30Cl2N2O — CID 44535070

IUPAC3,5-dichloro-N-[[4-[(3-phenylpropylamino)methyl]cyclohexyl]methyl]benzamide
SMILESO=C(NCC1CCC(CNCCCc2ccccc2)CC1)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C24H30Cl2N2O/c25-22-13-21(14-23(26)15-22)24(29)28-17-20-10-8-19(9-11-20)16-27-12-4-7-18-5-2-1-3-6-18/h1-3,5-6,13-15,19-20,27H,4,7-12,16-17H2,(H,28,29)
InChIKeyKVRFNQSBLQASMJ-UHFFFAOYSA-N
MW433.42 g/mol
LogP5.75
Rot. Bonds9

About 3,5-dichloro-N-[[4-[(3-phenylpropylamino)methyl]cyclohexyl]methyl]benzamide

3,5-dichloro-N-[[4-[(3-phenylpropylamino)methyl]cyclohexyl]methyl]benzamide (PubChem CID 44535070) has the molecular formula C24H30Cl2N2O and a molecular weight of 433.42 g/mol. Its IUPAC name is 3,5-dichloro-N-[[4-[(3-phenylpropylamino)methyl]cyclohexyl]methyl]benzamide.

Molecular Properties

Compound Name3,5-dichloro-N-[[4-[(3-phenylpropylamino)methyl]cyclohexyl]methyl]benzamide
PubChem CID44535070
Molecular FormulaC24H30Cl2N2O
Molecular Weight433.42 g/mol
Exact Mass432.17
IUPAC Name3,5-dichloro-N-[[4-[(3-phenylpropylamino)methyl]cyclohexyl]methyl]benzamide
SMILESO=C(NCC1CCC(CNCCCc2ccccc2)CC1)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C24H30Cl2N2O/c25-22-13-21(14-23(26)15-22)24(29)28-17-20-10-8-19(9-11-20)16-27-12-4-7-18-5-2-1-3-6-18/h1-3,5-6,13-15,19-20,27H,4,7-12,16-17H2,(H,28,29)
InChIKeyKVRFNQSBLQASMJ-UHFFFAOYSA-N
XLogP5.75
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.42
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-[[4-[(3-phenylpropylamino)methyl]cyclohexyl]methyl]benzamide?
The IUPAC name of 3,5-dichloro-N-[[4-[(3-phenylpropylamino)methyl]cyclohexyl]methyl]benzamide (CID 44535070) is 3,5-dichloro-N-[[4-[(3-phenylpropylamino)methyl]cyclohexyl]methyl]benzamide.
What is the SMILES notation for 3,5-dichloro-N-[[4-[(3-phenylpropylamino)methyl]cyclohexyl]methyl]benzamide?
The canonical SMILES for 3,5-dichloro-N-[[4-[(3-phenylpropylamino)methyl]cyclohexyl]methyl]benzamide is O=C(NCC1CCC(CNCCCc2ccccc2)CC1)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 3,5-dichloro-N-[[4-[(3-phenylpropylamino)methyl]cyclohexyl]methyl]benzamide?
The InChIKey is KVRFNQSBLQASMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30Cl2N2O/c25-22-13-21(14-23(26)15-22)24(29)28-17-20-10-8-19(9-11-20)16-27-12-4-7-18-5-2-1-3-6-18/h1-3,5-6,13-15,19-20,27H,4,7-12,16-17H2,(H,28,29).
What are the key properties of 3,5-dichloro-N-[[4-[(3-phenylpropylamino)methyl]cyclohexyl]methyl]benzamide?
3,5-dichloro-N-[[4-[(3-phenylpropylamino)methyl]cyclohexyl]methyl]benzamide has a molecular weight of 433.42 g/mol, XLogP of 5.75, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-N-[[4-[(3-phenylpropylamino)methyl]cyclohexyl]methyl]benzamide is sourced from PubChem (CID 44535070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).