N-(3-cyclohexylcyclopenta-1,3-dien-1-yl)-5-[(E)-1-(1-ethylpyrazol-4-yl)but-1-enyl]-6-methylidenecyclohexa-1,3-dien-1-amine

C27H35N3 — CID 143756421

IUPACN-(3-cyclohexylcyclopenta-1,3-dien-1-yl)-5-[(E)-1-(1-ethylpyrazol-4-yl)but-1-enyl]-6-methylidenecyclohexa-1,3-dien-1-amine
SMILESC=C1C(NC2=CC(C3CCCCC3)=CC2)=CC=CC1/C(=C\CC)c1cnn(CC)c1
InChIInChI=1S/C27H35N3/c1-4-10-26(23-18-28-30(5-2)19-23)25-13-9-14-27(20(25)3)29-24-16-15-22(17-24)21-11-7-6-8-12-21/h9-10,13-15,17-19,21,25,29H,3-8,11-12,16H2,1-2H3/b26-10-
InChIKeyKHILTFRBRLRMAH-KALUYTGESA-N
MW401.60 g/mol
LogP6.71
Rot. Bonds7

About N-(3-cyclohexylcyclopenta-1,3-dien-1-yl)-5-[(E)-1-(1-ethylpyrazol-4-yl)but-1-enyl]-6-methylidenecyclohexa-1,3-dien-1-amine

N-(3-cyclohexylcyclopenta-1,3-dien-1-yl)-5-[(E)-1-(1-ethylpyrazol-4-yl)but-1-enyl]-6-methylidenecyclohexa-1,3-dien-1-amine (PubChem CID 143756421) has the molecular formula C27H35N3 and a molecular weight of 401.60 g/mol. Its IUPAC name is N-(3-cyclohexylcyclopenta-1,3-dien-1-yl)-5-[(E)-1-(1-ethylpyrazol-4-yl)but-1-enyl]-6-methylidenecyclohexa-1,3-dien-1-amine.

Molecular Properties

Compound NameN-(3-cyclohexylcyclopenta-1,3-dien-1-yl)-5-[(E)-1-(1-ethylpyrazol-4-yl)but-1-enyl]-6-methylidenecyclohexa-1,3-dien-1-amine
PubChem CID143756421
Molecular FormulaC27H35N3
Molecular Weight401.60 g/mol
Exact Mass401.28
IUPAC NameN-(3-cyclohexylcyclopenta-1,3-dien-1-yl)-5-[(E)-1-(1-ethylpyrazol-4-yl)but-1-enyl]-6-methylidenecyclohexa-1,3-dien-1-amine
SMILESC=C1C(NC2=CC(C3CCCCC3)=CC2)=CC=CC1/C(=C\CC)c1cnn(CC)c1
InChIInChI=1S/C27H35N3/c1-4-10-26(23-18-28-30(5-2)19-23)25-13-9-14-27(20(25)3)29-24-16-15-22(17-24)21-11-7-6-8-12-21/h9-10,13-15,17-19,21,25,29H,3-8,11-12,16H2,1-2H3/b26-10-
InChIKeyKHILTFRBRLRMAH-KALUYTGESA-N
XLogP6.71
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.60
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-(3-cyclohexylcyclopenta-1,3-dien-1-yl)-5-[(E)-1-(1-ethylpyrazol-4-yl)but-1-enyl]-6-methylidenecyclohexa-1,3-dien-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(3-cyclohexylcyclopenta-1,3-dien-1-yl)-5-[(E)-1-(1-ethylpyrazol-4-yl)but-1-enyl]-6-methylidenecyclohexa-1,3-dien-1-amine?
The IUPAC name of N-(3-cyclohexylcyclopenta-1,3-dien-1-yl)-5-[(E)-1-(1-ethylpyrazol-4-yl)but-1-enyl]-6-methylidenecyclohexa-1,3-dien-1-amine (CID 143756421) is N-(3-cyclohexylcyclopenta-1,3-dien-1-yl)-5-[(E)-1-(1-ethylpyrazol-4-yl)but-1-enyl]-6-methylidenecyclohexa-1,3-dien-1-amine.
What is the SMILES notation for N-(3-cyclohexylcyclopenta-1,3-dien-1-yl)-5-[(E)-1-(1-ethylpyrazol-4-yl)but-1-enyl]-6-methylidenecyclohexa-1,3-dien-1-amine?
The canonical SMILES for N-(3-cyclohexylcyclopenta-1,3-dien-1-yl)-5-[(E)-1-(1-ethylpyrazol-4-yl)but-1-enyl]-6-methylidenecyclohexa-1,3-dien-1-amine is C=C1C(NC2=CC(C3CCCCC3)=CC2)=CC=CC1/C(=C\CC)c1cnn(CC)c1.
What is the InChIKey of N-(3-cyclohexylcyclopenta-1,3-dien-1-yl)-5-[(E)-1-(1-ethylpyrazol-4-yl)but-1-enyl]-6-methylidenecyclohexa-1,3-dien-1-amine?
The InChIKey is KHILTFRBRLRMAH-KALUYTGESA-N. The full InChI is InChI=1S/C27H35N3/c1-4-10-26(23-18-28-30(5-2)19-23)25-13-9-14-27(20(25)3)29-24-16-15-22(17-24)21-11-7-6-8-12-21/h9-10,13-15,17-19,21,25,29H,3-8,11-12,16H2,1-2H3/b26-10-.
What are the key properties of N-(3-cyclohexylcyclopenta-1,3-dien-1-yl)-5-[(E)-1-(1-ethylpyrazol-4-yl)but-1-enyl]-6-methylidenecyclohexa-1,3-dien-1-amine?
N-(3-cyclohexylcyclopenta-1,3-dien-1-yl)-5-[(E)-1-(1-ethylpyrazol-4-yl)but-1-enyl]-6-methylidenecyclohexa-1,3-dien-1-amine has a molecular weight of 401.60 g/mol, XLogP of 6.71, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyclohexylcyclopenta-1,3-dien-1-yl)-5-[(E)-1-(1-ethylpyrazol-4-yl)but-1-enyl]-6-methylidenecyclohexa-1,3-dien-1-amine is sourced from PubChem (CID 143756421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).