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

C25H39N5 — CID 89331646

IUPACN-[4-[(3E)-1-aminohexa-3,5-dien-3-yl]-5-methyl-5-(4-methylphenyl)-1,2-dihydropyrazol-3-yl]-1-propan-2-ylpiperidin-4-amine
SMILESC=C/C=C(\CCN)C1=C(NC2CCN(C(C)C)CC2)NNC1(C)c1ccc(C)cc1
InChIInChI=1S/C25H39N5/c1-6-7-20(12-15-26)23-24(27-22-13-16-30(17-14-22)18(2)3)28-29-25(23,5)21-10-8-19(4)9-11-21/h6-11,18,22,27-29H,1,12-17,26H2,2-5H3/b20-7+
InChIKeyPKUQJCWCMQRGEV-IFRROFPPSA-N
MW409.62 g/mol
LogP3.45
Rot. Bonds8

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

N-[4-[(3E)-1-aminohexa-3,5-dien-3-yl]-5-methyl-5-(4-methylphenyl)-1,2-dihydropyrazol-3-yl]-1-propan-2-ylpiperidin-4-amine (PubChem CID 89331646) 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-propan-2-ylpiperidin-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-propan-2-ylpiperidin-4-amine
PubChem CID89331646
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-propan-2-ylpiperidin-4-amine
SMILESC=C/C=C(\CCN)C1=C(NC2CCN(C(C)C)CC2)NNC1(C)c1ccc(C)cc1
InChIInChI=1S/C25H39N5/c1-6-7-20(12-15-26)23-24(27-22-13-16-30(17-14-22)18(2)3)28-29-25(23,5)21-10-8-19(4)9-11-21/h6-11,18,22,27-29H,1,12-17,26H2,2-5H3/b20-7+
InChIKeyPKUQJCWCMQRGEV-IFRROFPPSA-N
XLogP3.45
TPSA65.35 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
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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Related Compounds

CID 6480843
CID 6480843
CID 6483677
CID 6483677
CID 71165874
CID 71165874
CID 89331563
CID 89331563
CID 132133298
CID 132133298
CID 169853675
CID 169853675
CID 76985726
CID 76985726
CID 133560018
CID 133560018
CID 133560020
CID 133560020
CID 133560262
CID 133560262
CID 133654635
CID 133654635
CID 133660732
CID 133660732

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-propan-2-ylpiperidin-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-propan-2-ylpiperidin-4-amine (CID 89331646) is N-[4-[(3E)-1-aminohexa-3,5-dien-3-yl]-5-methyl-5-(4-methylphenyl)-1,2-dihydropyrazol-3-yl]-1-propan-2-ylpiperidin-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-propan-2-ylpiperidin-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-propan-2-ylpiperidin-4-amine is C=C/C=C(\CCN)C1=C(NC2CCN(C(C)C)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-propan-2-ylpiperidin-4-amine?
The InChIKey is PKUQJCWCMQRGEV-IFRROFPPSA-N. The full InChI is InChI=1S/C25H39N5/c1-6-7-20(12-15-26)23-24(27-22-13-16-30(17-14-22)18(2)3)28-29-25(23,5)21-10-8-19(4)9-11-21/h6-11,18,22,27-29H,1,12-17,26H2,2-5H3/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-propan-2-ylpiperidin-4-amine?
N-[4-[(3E)-1-aminohexa-3,5-dien-3-yl]-5-methyl-5-(4-methylphenyl)-1,2-dihydropyrazol-3-yl]-1-propan-2-ylpiperidin-4-amine has a molecular weight of 409.62 g/mol, XLogP of 3.45, 8 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-propan-2-ylpiperidin-4-amine is sourced from PubChem (CID 89331646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).