N-(4-iodobenzoyl)-4-[4-(4-methylcyclohexyl)piperazin-1-yl]benzohydrazide

C25H31IN4O2 — CID 91471006

IUPACN-(4-iodobenzoyl)-4-[4-(4-methylcyclohexyl)piperazin-1-yl]benzohydrazide
SMILESCC1CCC(N2CCN(c3ccc(C(=O)N(N)C(=O)c4ccc(I)cc4)cc3)CC2)CC1
InChIInChI=1S/C25H31IN4O2/c1-18-2-10-22(11-3-18)28-14-16-29(17-15-28)23-12-6-20(7-13-23)25(32)30(27)24(31)19-4-8-21(26)9-5-19/h4-9,12-13,18,22H,2-3,10-11,14-17,27H2,1H3
InChIKeyGJMVNOFWHFSYJT-UHFFFAOYSA-N
MW546.45 g/mol
LogP4.15
Rot. Bonds4

About N-(4-iodobenzoyl)-4-[4-(4-methylcyclohexyl)piperazin-1-yl]benzohydrazide

N-(4-iodobenzoyl)-4-[4-(4-methylcyclohexyl)piperazin-1-yl]benzohydrazide (PubChem CID 91471006) has the molecular formula C25H31IN4O2 and a molecular weight of 546.45 g/mol. Its IUPAC name is N-(4-iodobenzoyl)-4-[4-(4-methylcyclohexyl)piperazin-1-yl]benzohydrazide.

Molecular Properties

Compound NameN-(4-iodobenzoyl)-4-[4-(4-methylcyclohexyl)piperazin-1-yl]benzohydrazide
PubChem CID91471006
Molecular FormulaC25H31IN4O2
Molecular Weight546.45 g/mol
Exact Mass546.15
IUPAC NameN-(4-iodobenzoyl)-4-[4-(4-methylcyclohexyl)piperazin-1-yl]benzohydrazide
SMILESCC1CCC(N2CCN(c3ccc(C(=O)N(N)C(=O)c4ccc(I)cc4)cc3)CC2)CC1
InChIInChI=1S/C25H31IN4O2/c1-18-2-10-22(11-3-18)28-14-16-29(17-15-28)23-12-6-20(7-13-23)25(32)30(27)24(31)19-4-8-21(26)9-5-19/h4-9,12-13,18,22H,2-3,10-11,14-17,27H2,1H3
InChIKeyGJMVNOFWHFSYJT-UHFFFAOYSA-N
XLogP4.15
TPSA69.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.45
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-iodobenzoyl)-4-[4-(4-methylcyclohexyl)piperazin-1-yl]benzohydrazide?
The IUPAC name of N-(4-iodobenzoyl)-4-[4-(4-methylcyclohexyl)piperazin-1-yl]benzohydrazide (CID 91471006) is N-(4-iodobenzoyl)-4-[4-(4-methylcyclohexyl)piperazin-1-yl]benzohydrazide.
What is the SMILES notation for N-(4-iodobenzoyl)-4-[4-(4-methylcyclohexyl)piperazin-1-yl]benzohydrazide?
The canonical SMILES for N-(4-iodobenzoyl)-4-[4-(4-methylcyclohexyl)piperazin-1-yl]benzohydrazide is CC1CCC(N2CCN(c3ccc(C(=O)N(N)C(=O)c4ccc(I)cc4)cc3)CC2)CC1.
What is the InChIKey of N-(4-iodobenzoyl)-4-[4-(4-methylcyclohexyl)piperazin-1-yl]benzohydrazide?
The InChIKey is GJMVNOFWHFSYJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31IN4O2/c1-18-2-10-22(11-3-18)28-14-16-29(17-15-28)23-12-6-20(7-13-23)25(32)30(27)24(31)19-4-8-21(26)9-5-19/h4-9,12-13,18,22H,2-3,10-11,14-17,27H2,1H3.
What are the key properties of N-(4-iodobenzoyl)-4-[4-(4-methylcyclohexyl)piperazin-1-yl]benzohydrazide?
N-(4-iodobenzoyl)-4-[4-(4-methylcyclohexyl)piperazin-1-yl]benzohydrazide has a molecular weight of 546.45 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-iodobenzoyl)-4-[4-(4-methylcyclohexyl)piperazin-1-yl]benzohydrazide is sourced from PubChem (CID 91471006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).