N-[4-[(3E)-1-aminohexa-3,5-dien-3-yl]-5-methyl-5-(4-methylphenyl)-1,2-dihydropyrazol-3-yl]-1-propylpiperidin-4-amine

C25H39N5 — CID 89331664

IUPACN-[4-[(3E)-1-aminohexa-3,5-dien-3-yl]-5-methyl-5-(4-methylphenyl)-1,2-dihydropyrazol-3-yl]-1-propylpiperidin-4-amine
SMILESC=C/C=C(\CCN)C1=C(NC2CCN(CCC)CC2)NNC1(C)c1ccc(C)cc1
InChIInChI=1S/C25H39N5/c1-5-7-20(12-15-26)23-24(27-22-13-17-30(16-6-2)18-14-22)28-29-25(23,4)21-10-8-19(3)9-11-21/h5,7-11,22,27-29H,1,6,12-18,26H2,2-4H3/b20-7+
InChIKeyUAMNJWZGMUCXIG-IFRROFPPSA-N
MW409.62 g/mol
LogP3.45
Rot. Bonds9

About N-[4-[(3E)-1-aminohexa-3,5-dien-3-yl]-5-methyl-5-(4-methylphenyl)-1,2-dihydropyrazol-3-yl]-1-propylpiperidin-4-amine

N-[4-[(3E)-1-aminohexa-3,5-dien-3-yl]-5-methyl-5-(4-methylphenyl)-1,2-dihydropyrazol-3-yl]-1-propylpiperidin-4-amine (PubChem CID 89331664) has the molecular formula C25H39N5 and a molecular weight of 409.62 g/mol. Its IUPAC name is N-[4-[(3E)-1-aminohexa-3,5-dien-3-yl]-5-methyl-5-(4-methylphenyl)-1,2-dihydropyrazol-3-yl]-1-propylpiperidin-4-amine.

Molecular Properties

Compound NameN-[4-[(3E)-1-aminohexa-3,5-dien-3-yl]-5-methyl-5-(4-methylphenyl)-1,2-dihydropyrazol-3-yl]-1-propylpiperidin-4-amine
PubChem CID89331664
Molecular FormulaC25H39N5
Molecular Weight409.62 g/mol
Exact Mass409.32
IUPAC NameN-[4-[(3E)-1-aminohexa-3,5-dien-3-yl]-5-methyl-5-(4-methylphenyl)-1,2-dihydropyrazol-3-yl]-1-propylpiperidin-4-amine
SMILESC=C/C=C(\CCN)C1=C(NC2CCN(CCC)CC2)NNC1(C)c1ccc(C)cc1
InChIInChI=1S/C25H39N5/c1-5-7-20(12-15-26)23-24(27-22-13-17-30(16-6-2)18-14-22)28-29-25(23,4)21-10-8-19(3)9-11-21/h5,7-11,22,27-29H,1,6,12-18,26H2,2-4H3/b20-7+
InChIKeyUAMNJWZGMUCXIG-IFRROFPPSA-N
XLogP3.45
TPSA65.35 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.62
LogP ≤ 53.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(3E)-1-aminohexa-3,5-dien-3-yl]-5-methyl-5-(4-methylphenyl)-1,2-dihydropyrazol-3-yl]-1-propylpiperidin-4-amine?
The IUPAC name of N-[4-[(3E)-1-aminohexa-3,5-dien-3-yl]-5-methyl-5-(4-methylphenyl)-1,2-dihydropyrazol-3-yl]-1-propylpiperidin-4-amine (CID 89331664) is N-[4-[(3E)-1-aminohexa-3,5-dien-3-yl]-5-methyl-5-(4-methylphenyl)-1,2-dihydropyrazol-3-yl]-1-propylpiperidin-4-amine.
What is the SMILES notation for N-[4-[(3E)-1-aminohexa-3,5-dien-3-yl]-5-methyl-5-(4-methylphenyl)-1,2-dihydropyrazol-3-yl]-1-propylpiperidin-4-amine?
The canonical SMILES for N-[4-[(3E)-1-aminohexa-3,5-dien-3-yl]-5-methyl-5-(4-methylphenyl)-1,2-dihydropyrazol-3-yl]-1-propylpiperidin-4-amine is C=C/C=C(\CCN)C1=C(NC2CCN(CCC)CC2)NNC1(C)c1ccc(C)cc1.
What is the InChIKey of N-[4-[(3E)-1-aminohexa-3,5-dien-3-yl]-5-methyl-5-(4-methylphenyl)-1,2-dihydropyrazol-3-yl]-1-propylpiperidin-4-amine?
The InChIKey is UAMNJWZGMUCXIG-IFRROFPPSA-N. The full InChI is InChI=1S/C25H39N5/c1-5-7-20(12-15-26)23-24(27-22-13-17-30(16-6-2)18-14-22)28-29-25(23,4)21-10-8-19(3)9-11-21/h5,7-11,22,27-29H,1,6,12-18,26H2,2-4H3/b20-7+.
What are the key properties of N-[4-[(3E)-1-aminohexa-3,5-dien-3-yl]-5-methyl-5-(4-methylphenyl)-1,2-dihydropyrazol-3-yl]-1-propylpiperidin-4-amine?
N-[4-[(3E)-1-aminohexa-3,5-dien-3-yl]-5-methyl-5-(4-methylphenyl)-1,2-dihydropyrazol-3-yl]-1-propylpiperidin-4-amine has a molecular weight of 409.62 g/mol, XLogP of 3.45, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3E)-1-aminohexa-3,5-dien-3-yl]-5-methyl-5-(4-methylphenyl)-1,2-dihydropyrazol-3-yl]-1-propylpiperidin-4-amine is sourced from PubChem (CID 89331664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).