(1Z,4Z,6Z)-1-[4-bromo-5-(methylideneamino)pyrazol-1-yl]-5-chloro-4-methyl-N-[[1-(3-methylbutyl)piperidin-3-yl]methyl]nona-1,4,6-trien-1-amine

C25H39BrClN5 — CID 143090419

IUPAC(1Z,4Z,6Z)-1-[4-bromo-5-(methylideneamino)pyrazol-1-yl]-5-chloro-4-methyl-N-[[1-(3-methylbutyl)piperidin-3-yl]methyl]nona-1,4,6-trien-1-amine
SMILESC=Nc1c(Br)cnn1/C(=C\C/C(C)=C(Cl)/C=C\CC)NCC1CCCN(CCC(C)C)C1
InChIInChI=1S/C25H39BrClN5/c1-6-7-10-23(27)20(4)11-12-24(32-25(28-5)22(26)17-30-32)29-16-21-9-8-14-31(18-21)15-13-19(2)3/h7,10,12,17,19,21,29H,5-6,8-9,11,13-16,18H2,1-4H3/b10-7-,23-20-,24-12-
InChIKeyAEWDLWZFRUAQHU-DABHJXNFSA-N
MW524.98 g/mol
LogP6.99
Rot. Bonds12

About (1Z,4Z,6Z)-1-[4-bromo-5-(methylideneamino)pyrazol-1-yl]-5-chloro-4-methyl-N-[[1-(3-methylbutyl)piperidin-3-yl]methyl]nona-1,4,6-trien-1-amine

(1Z,4Z,6Z)-1-[4-bromo-5-(methylideneamino)pyrazol-1-yl]-5-chloro-4-methyl-N-[[1-(3-methylbutyl)piperidin-3-yl]methyl]nona-1,4,6-trien-1-amine (PubChem CID 143090419) has the molecular formula C25H39BrClN5 and a molecular weight of 524.98 g/mol. Its IUPAC name is (1Z,4Z,6Z)-1-[4-bromo-5-(methylideneamino)pyrazol-1-yl]-5-chloro-4-methyl-N-[[1-(3-methylbutyl)piperidin-3-yl]methyl]nona-1,4,6-trien-1-amine.

Molecular Properties

Compound Name(1Z,4Z,6Z)-1-[4-bromo-5-(methylideneamino)pyrazol-1-yl]-5-chloro-4-methyl-N-[[1-(3-methylbutyl)piperidin-3-yl]methyl]nona-1,4,6-trien-1-amine
PubChem CID143090419
Molecular FormulaC25H39BrClN5
Molecular Weight524.98 g/mol
Exact Mass523.21
IUPAC Name(1Z,4Z,6Z)-1-[4-bromo-5-(methylideneamino)pyrazol-1-yl]-5-chloro-4-methyl-N-[[1-(3-methylbutyl)piperidin-3-yl]methyl]nona-1,4,6-trien-1-amine
SMILESC=Nc1c(Br)cnn1/C(=C\C/C(C)=C(Cl)/C=C\CC)NCC1CCCN(CCC(C)C)C1
InChIInChI=1S/C25H39BrClN5/c1-6-7-10-23(27)20(4)11-12-24(32-25(28-5)22(26)17-30-32)29-16-21-9-8-14-31(18-21)15-13-19(2)3/h7,10,12,17,19,21,29H,5-6,8-9,11,13-16,18H2,1-4H3/b10-7-,23-20-,24-12-
InChIKeyAEWDLWZFRUAQHU-DABHJXNFSA-N
XLogP6.99
TPSA45.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.98
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (1Z,4Z,6Z)-1-[4-bromo-5-(methylideneamino)pyrazol-1-yl]-5-chloro-4-methyl-N-[[1-(3-methylbutyl)piperidin-3-yl]methyl]nona-1,4,6-trien-1-amine with MolForge

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Related Compounds

(1Z,4Z,6Z)-1-[4-bromo-5-(methylideneamino)pyrazol-1-yl]-5-chloro-4-methyl-N-[[1-(3-methylbutyl)piperidin-3-yl]methyl]nona-1,4,6-trien-1-amine;ethane
CID 143090418
N'-[1-[4-bromo-5-[(E)-1-(2-methylcyclohepta-1,3,6-trien-1-yl)ethylideneamino]pyrazol-1-yl]ethyl]-N-methylbutane-1,4-diamine;6-[(2Z)-2-ethenylpenta-2,4-dienylidene]cyclohepta-1,3-diene
CID 143441839
4-bromo-N-methyl-1-[(1Z,4Z)-1-(2-methylbutylamino)-4-[(Z)-prop-1-enyl]hepta-1,4,6-trienyl]pyrazol-5-amine
CID 143440472
3-bromo-6-[(E)-pent-2-en-2-yl]-N-pentyl-5,6-dihydro-4H-pyrazolo[1,5-a][1,3]diazepin-8-amine
CID 143440819
3-bromo-N-(2-methylpentyl)-5-[(2Z,4E)-octa-2,4,7-trien-4-yl]-4,5-dihydropyrazolo[1,5-a]pyrimidin-7-amine
CID 143442125

Frequently Asked Questions

What is the IUPAC name of (1Z,4Z,6Z)-1-[4-bromo-5-(methylideneamino)pyrazol-1-yl]-5-chloro-4-methyl-N-[[1-(3-methylbutyl)piperidin-3-yl]methyl]nona-1,4,6-trien-1-amine?
The IUPAC name of (1Z,4Z,6Z)-1-[4-bromo-5-(methylideneamino)pyrazol-1-yl]-5-chloro-4-methyl-N-[[1-(3-methylbutyl)piperidin-3-yl]methyl]nona-1,4,6-trien-1-amine (CID 143090419) is (1Z,4Z,6Z)-1-[4-bromo-5-(methylideneamino)pyrazol-1-yl]-5-chloro-4-methyl-N-[[1-(3-methylbutyl)piperidin-3-yl]methyl]nona-1,4,6-trien-1-amine.
What is the SMILES notation for (1Z,4Z,6Z)-1-[4-bromo-5-(methylideneamino)pyrazol-1-yl]-5-chloro-4-methyl-N-[[1-(3-methylbutyl)piperidin-3-yl]methyl]nona-1,4,6-trien-1-amine?
The canonical SMILES for (1Z,4Z,6Z)-1-[4-bromo-5-(methylideneamino)pyrazol-1-yl]-5-chloro-4-methyl-N-[[1-(3-methylbutyl)piperidin-3-yl]methyl]nona-1,4,6-trien-1-amine is C=Nc1c(Br)cnn1/C(=C\C/C(C)=C(Cl)/C=C\CC)NCC1CCCN(CCC(C)C)C1.
What is the InChIKey of (1Z,4Z,6Z)-1-[4-bromo-5-(methylideneamino)pyrazol-1-yl]-5-chloro-4-methyl-N-[[1-(3-methylbutyl)piperidin-3-yl]methyl]nona-1,4,6-trien-1-amine?
The InChIKey is AEWDLWZFRUAQHU-DABHJXNFSA-N. The full InChI is InChI=1S/C25H39BrClN5/c1-6-7-10-23(27)20(4)11-12-24(32-25(28-5)22(26)17-30-32)29-16-21-9-8-14-31(18-21)15-13-19(2)3/h7,10,12,17,19,21,29H,5-6,8-9,11,13-16,18H2,1-4H3/b10-7-,23-20-,24-12-.
What are the key properties of (1Z,4Z,6Z)-1-[4-bromo-5-(methylideneamino)pyrazol-1-yl]-5-chloro-4-methyl-N-[[1-(3-methylbutyl)piperidin-3-yl]methyl]nona-1,4,6-trien-1-amine?
(1Z,4Z,6Z)-1-[4-bromo-5-(methylideneamino)pyrazol-1-yl]-5-chloro-4-methyl-N-[[1-(3-methylbutyl)piperidin-3-yl]methyl]nona-1,4,6-trien-1-amine has a molecular weight of 524.98 g/mol, XLogP of 6.99, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,4Z,6Z)-1-[4-bromo-5-(methylideneamino)pyrazol-1-yl]-5-chloro-4-methyl-N-[[1-(3-methylbutyl)piperidin-3-yl]methyl]nona-1,4,6-trien-1-amine is sourced from PubChem (CID 143090419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).