N-[3-(4-tert-butylcyclohexen-1-yl)-4-(4-butylpiperazin-1-yl)phenyl]-N-methyloxan-4-amine

C30H49N3O — CID 58767851

IUPACN-[3-(4-tert-butylcyclohexen-1-yl)-4-(4-butylpiperazin-1-yl)phenyl]-N-methyloxan-4-amine
SMILESCCCCN1CCN(c2ccc(N(C)C3CCOCC3)cc2C2=CCC(C(C)(C)C)CC2)CC1
InChIInChI=1S/C30H49N3O/c1-6-7-16-32-17-19-33(20-18-32)29-13-12-27(31(5)26-14-21-34-22-15-26)23-28(29)24-8-10-25(11-9-24)30(2,3)4/h8,12-13,23,25-26H,6-7,9-11,14-22H2,1-5H3
InChIKeyVJRTTWNQDUGQIZ-UHFFFAOYSA-N
MW467.74 g/mol
LogP6.45
Rot. Bonds7

About N-[3-(4-tert-butylcyclohexen-1-yl)-4-(4-butylpiperazin-1-yl)phenyl]-N-methyloxan-4-amine

N-[3-(4-tert-butylcyclohexen-1-yl)-4-(4-butylpiperazin-1-yl)phenyl]-N-methyloxan-4-amine (PubChem CID 58767851) has the molecular formula C30H49N3O and a molecular weight of 467.74 g/mol. Its IUPAC name is N-[3-(4-tert-butylcyclohexen-1-yl)-4-(4-butylpiperazin-1-yl)phenyl]-N-methyloxan-4-amine.

Molecular Properties

Compound NameN-[3-(4-tert-butylcyclohexen-1-yl)-4-(4-butylpiperazin-1-yl)phenyl]-N-methyloxan-4-amine
PubChem CID58767851
Molecular FormulaC30H49N3O
Molecular Weight467.74 g/mol
Exact Mass467.39
IUPAC NameN-[3-(4-tert-butylcyclohexen-1-yl)-4-(4-butylpiperazin-1-yl)phenyl]-N-methyloxan-4-amine
SMILESCCCCN1CCN(c2ccc(N(C)C3CCOCC3)cc2C2=CCC(C(C)(C)C)CC2)CC1
InChIInChI=1S/C30H49N3O/c1-6-7-16-32-17-19-33(20-18-32)29-13-12-27(31(5)26-14-21-34-22-15-26)23-28(29)24-8-10-25(11-9-24)30(2,3)4/h8,12-13,23,25-26H,6-7,9-11,14-22H2,1-5H3
InChIKeyVJRTTWNQDUGQIZ-UHFFFAOYSA-N
XLogP6.45
TPSA18.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.74
LogP ≤ 56.45
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 N-[3-(4-tert-butylcyclohexen-1-yl)-4-(4-butylpiperazin-1-yl)phenyl]-N-methyloxan-4-amine?
The IUPAC name of N-[3-(4-tert-butylcyclohexen-1-yl)-4-(4-butylpiperazin-1-yl)phenyl]-N-methyloxan-4-amine (CID 58767851) is N-[3-(4-tert-butylcyclohexen-1-yl)-4-(4-butylpiperazin-1-yl)phenyl]-N-methyloxan-4-amine.
What is the SMILES notation for N-[3-(4-tert-butylcyclohexen-1-yl)-4-(4-butylpiperazin-1-yl)phenyl]-N-methyloxan-4-amine?
The canonical SMILES for N-[3-(4-tert-butylcyclohexen-1-yl)-4-(4-butylpiperazin-1-yl)phenyl]-N-methyloxan-4-amine is CCCCN1CCN(c2ccc(N(C)C3CCOCC3)cc2C2=CCC(C(C)(C)C)CC2)CC1.
What is the InChIKey of N-[3-(4-tert-butylcyclohexen-1-yl)-4-(4-butylpiperazin-1-yl)phenyl]-N-methyloxan-4-amine?
The InChIKey is VJRTTWNQDUGQIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H49N3O/c1-6-7-16-32-17-19-33(20-18-32)29-13-12-27(31(5)26-14-21-34-22-15-26)23-28(29)24-8-10-25(11-9-24)30(2,3)4/h8,12-13,23,25-26H,6-7,9-11,14-22H2,1-5H3.
What are the key properties of N-[3-(4-tert-butylcyclohexen-1-yl)-4-(4-butylpiperazin-1-yl)phenyl]-N-methyloxan-4-amine?
N-[3-(4-tert-butylcyclohexen-1-yl)-4-(4-butylpiperazin-1-yl)phenyl]-N-methyloxan-4-amine has a molecular weight of 467.74 g/mol, XLogP of 6.45, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-tert-butylcyclohexen-1-yl)-4-(4-butylpiperazin-1-yl)phenyl]-N-methyloxan-4-amine is sourced from PubChem (CID 58767851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).