N-[1-[1-(cyclohexylmethyl)-5-(4-methoxy-2-methylphenyl)-2-methylpyrrol-3-yl]ethenyl]cyclohexanamine

C28H40N2O — CID 89127612

IUPACN-[1-[1-(cyclohexylmethyl)-5-(4-methoxy-2-methylphenyl)-2-methylpyrrol-3-yl]ethenyl]cyclohexanamine
SMILESC=C(NC1CCCCC1)c1cc(-c2ccc(OC)cc2C)n(CC2CCCCC2)c1C
InChIInChI=1S/C28H40N2O/c1-20-17-25(31-4)15-16-26(20)28-18-27(21(2)29-24-13-9-6-10-14-24)22(3)30(28)19-23-11-7-5-8-12-23/h15-18,23-24,29H,2,5-14,19H2,1,3-4H3
InChIKeyMQZVUCUWXTXTCB-UHFFFAOYSA-N
MW420.64 g/mol
LogP7.25
Rot. Bonds7

About N-[1-[1-(cyclohexylmethyl)-5-(4-methoxy-2-methylphenyl)-2-methylpyrrol-3-yl]ethenyl]cyclohexanamine

N-[1-[1-(cyclohexylmethyl)-5-(4-methoxy-2-methylphenyl)-2-methylpyrrol-3-yl]ethenyl]cyclohexanamine (PubChem CID 89127612) has the molecular formula C28H40N2O and a molecular weight of 420.64 g/mol. Its IUPAC name is N-[1-[1-(cyclohexylmethyl)-5-(4-methoxy-2-methylphenyl)-2-methylpyrrol-3-yl]ethenyl]cyclohexanamine.

Molecular Properties

Compound NameN-[1-[1-(cyclohexylmethyl)-5-(4-methoxy-2-methylphenyl)-2-methylpyrrol-3-yl]ethenyl]cyclohexanamine
PubChem CID89127612
Molecular FormulaC28H40N2O
Molecular Weight420.64 g/mol
Exact Mass420.31
IUPAC NameN-[1-[1-(cyclohexylmethyl)-5-(4-methoxy-2-methylphenyl)-2-methylpyrrol-3-yl]ethenyl]cyclohexanamine
SMILESC=C(NC1CCCCC1)c1cc(-c2ccc(OC)cc2C)n(CC2CCCCC2)c1C
InChIInChI=1S/C28H40N2O/c1-20-17-25(31-4)15-16-26(20)28-18-27(21(2)29-24-13-9-6-10-14-24)22(3)30(28)19-23-11-7-5-8-12-23/h15-18,23-24,29H,2,5-14,19H2,1,3-4H3
InChIKeyMQZVUCUWXTXTCB-UHFFFAOYSA-N
XLogP7.25
TPSA26.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.64
LogP ≤ 57.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-[1-(cyclohexylmethyl)-5-(4-methoxy-2-methylphenyl)-2-methylpyrrol-3-yl]ethenyl]cyclohexanamine?
The IUPAC name of N-[1-[1-(cyclohexylmethyl)-5-(4-methoxy-2-methylphenyl)-2-methylpyrrol-3-yl]ethenyl]cyclohexanamine (CID 89127612) is N-[1-[1-(cyclohexylmethyl)-5-(4-methoxy-2-methylphenyl)-2-methylpyrrol-3-yl]ethenyl]cyclohexanamine.
What is the SMILES notation for N-[1-[1-(cyclohexylmethyl)-5-(4-methoxy-2-methylphenyl)-2-methylpyrrol-3-yl]ethenyl]cyclohexanamine?
The canonical SMILES for N-[1-[1-(cyclohexylmethyl)-5-(4-methoxy-2-methylphenyl)-2-methylpyrrol-3-yl]ethenyl]cyclohexanamine is C=C(NC1CCCCC1)c1cc(-c2ccc(OC)cc2C)n(CC2CCCCC2)c1C.
What is the InChIKey of N-[1-[1-(cyclohexylmethyl)-5-(4-methoxy-2-methylphenyl)-2-methylpyrrol-3-yl]ethenyl]cyclohexanamine?
The InChIKey is MQZVUCUWXTXTCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N2O/c1-20-17-25(31-4)15-16-26(20)28-18-27(21(2)29-24-13-9-6-10-14-24)22(3)30(28)19-23-11-7-5-8-12-23/h15-18,23-24,29H,2,5-14,19H2,1,3-4H3.
What are the key properties of N-[1-[1-(cyclohexylmethyl)-5-(4-methoxy-2-methylphenyl)-2-methylpyrrol-3-yl]ethenyl]cyclohexanamine?
N-[1-[1-(cyclohexylmethyl)-5-(4-methoxy-2-methylphenyl)-2-methylpyrrol-3-yl]ethenyl]cyclohexanamine has a molecular weight of 420.64 g/mol, XLogP of 7.25, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-(cyclohexylmethyl)-5-(4-methoxy-2-methylphenyl)-2-methylpyrrol-3-yl]ethenyl]cyclohexanamine is sourced from PubChem (CID 89127612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).