1-(cyclopropylmethyl)-4-[2-(4,4-diethylcyclohexyl)-4-[4-(methoxymethyl)piperidin-1-yl]phenyl]piperazine

C31H51N3O — CID 58767861

IUPAC1-(cyclopropylmethyl)-4-[2-(4,4-diethylcyclohexyl)-4-[4-(methoxymethyl)piperidin-1-yl]phenyl]piperazine
SMILESCCC1(CC)CCC(c2cc(N3CCC(COC)CC3)ccc2N2CCN(CC3CC3)CC2)CC1
InChIInChI=1S/C31H51N3O/c1-4-31(5-2)14-10-27(11-15-31)29-22-28(33-16-12-26(13-17-33)24-35-3)8-9-30(29)34-20-18-32(19-21-34)23-25-6-7-25/h8-9,22,25-27H,4-7,10-21,23-24H2,1-3H3
InChIKeyOLTPKVTXAGDXAK-UHFFFAOYSA-N
MW481.77 g/mol
LogP6.55
Rot. Bonds9

About 1-(cyclopropylmethyl)-4-[2-(4,4-diethylcyclohexyl)-4-[4-(methoxymethyl)piperidin-1-yl]phenyl]piperazine

1-(cyclopropylmethyl)-4-[2-(4,4-diethylcyclohexyl)-4-[4-(methoxymethyl)piperidin-1-yl]phenyl]piperazine (PubChem CID 58767861) has the molecular formula C31H51N3O and a molecular weight of 481.77 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-4-[2-(4,4-diethylcyclohexyl)-4-[4-(methoxymethyl)piperidin-1-yl]phenyl]piperazine.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-4-[2-(4,4-diethylcyclohexyl)-4-[4-(methoxymethyl)piperidin-1-yl]phenyl]piperazine
PubChem CID58767861
Molecular FormulaC31H51N3O
Molecular Weight481.77 g/mol
Exact Mass481.40
IUPAC Name1-(cyclopropylmethyl)-4-[2-(4,4-diethylcyclohexyl)-4-[4-(methoxymethyl)piperidin-1-yl]phenyl]piperazine
SMILESCCC1(CC)CCC(c2cc(N3CCC(COC)CC3)ccc2N2CCN(CC3CC3)CC2)CC1
InChIInChI=1S/C31H51N3O/c1-4-31(5-2)14-10-27(11-15-31)29-22-28(33-16-12-26(13-17-33)24-35-3)8-9-30(29)34-20-18-32(19-21-34)23-25-6-7-25/h8-9,22,25-27H,4-7,10-21,23-24H2,1-3H3
InChIKeyOLTPKVTXAGDXAK-UHFFFAOYSA-N
XLogP6.55
TPSA18.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.77
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-4-[2-(4,4-diethylcyclohexyl)-4-[4-(methoxymethyl)piperidin-1-yl]phenyl]piperazine?
The IUPAC name of 1-(cyclopropylmethyl)-4-[2-(4,4-diethylcyclohexyl)-4-[4-(methoxymethyl)piperidin-1-yl]phenyl]piperazine (CID 58767861) is 1-(cyclopropylmethyl)-4-[2-(4,4-diethylcyclohexyl)-4-[4-(methoxymethyl)piperidin-1-yl]phenyl]piperazine.
What is the SMILES notation for 1-(cyclopropylmethyl)-4-[2-(4,4-diethylcyclohexyl)-4-[4-(methoxymethyl)piperidin-1-yl]phenyl]piperazine?
The canonical SMILES for 1-(cyclopropylmethyl)-4-[2-(4,4-diethylcyclohexyl)-4-[4-(methoxymethyl)piperidin-1-yl]phenyl]piperazine is CCC1(CC)CCC(c2cc(N3CCC(COC)CC3)ccc2N2CCN(CC3CC3)CC2)CC1.
What is the InChIKey of 1-(cyclopropylmethyl)-4-[2-(4,4-diethylcyclohexyl)-4-[4-(methoxymethyl)piperidin-1-yl]phenyl]piperazine?
The InChIKey is OLTPKVTXAGDXAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H51N3O/c1-4-31(5-2)14-10-27(11-15-31)29-22-28(33-16-12-26(13-17-33)24-35-3)8-9-30(29)34-20-18-32(19-21-34)23-25-6-7-25/h8-9,22,25-27H,4-7,10-21,23-24H2,1-3H3.
What are the key properties of 1-(cyclopropylmethyl)-4-[2-(4,4-diethylcyclohexyl)-4-[4-(methoxymethyl)piperidin-1-yl]phenyl]piperazine?
1-(cyclopropylmethyl)-4-[2-(4,4-diethylcyclohexyl)-4-[4-(methoxymethyl)piperidin-1-yl]phenyl]piperazine has a molecular weight of 481.77 g/mol, XLogP of 6.55, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-4-[2-(4,4-diethylcyclohexyl)-4-[4-(methoxymethyl)piperidin-1-yl]phenyl]piperazine is sourced from PubChem (CID 58767861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).