N-but-1-en-2-yl-N-[[4-[4-(cyclohexa-1,5-dien-1-ylmethyl)piperazin-1-yl]-1-methylpiperidin-4-yl]methyl]cyclohexa-1,5-dien-1-amine

C28H44N4 — CID 139471535

IUPACN-but-1-en-2-yl-N-[[4-[4-(cyclohexa-1,5-dien-1-ylmethyl)piperazin-1-yl]-1-methylpiperidin-4-yl]methyl]cyclohexa-1,5-dien-1-amine
SMILESC=C(CC)N(CC1(N2CCN(CC3=CCCC=C3)CC2)CCN(C)CC1)C1=CCCC=C1
InChIInChI=1S/C28H44N4/c1-4-25(2)32(27-13-9-6-10-14-27)24-28(15-17-29(3)18-16-28)31-21-19-30(20-22-31)23-26-11-7-5-8-12-26/h7,9,11-14H,2,4-6,8,10,15-24H2,1,3H3
InChIKeyDSEIGHBNCYPGER-UHFFFAOYSA-N
MW436.69 g/mol
LogP4.80
Rot. Bonds8

About N-but-1-en-2-yl-N-[[4-[4-(cyclohexa-1,5-dien-1-ylmethyl)piperazin-1-yl]-1-methylpiperidin-4-yl]methyl]cyclohexa-1,5-dien-1-amine

N-but-1-en-2-yl-N-[[4-[4-(cyclohexa-1,5-dien-1-ylmethyl)piperazin-1-yl]-1-methylpiperidin-4-yl]methyl]cyclohexa-1,5-dien-1-amine (PubChem CID 139471535) has the molecular formula C28H44N4 and a molecular weight of 436.69 g/mol. Its IUPAC name is N-but-1-en-2-yl-N-[[4-[4-(cyclohexa-1,5-dien-1-ylmethyl)piperazin-1-yl]-1-methylpiperidin-4-yl]methyl]cyclohexa-1,5-dien-1-amine.

Molecular Properties

Compound NameN-but-1-en-2-yl-N-[[4-[4-(cyclohexa-1,5-dien-1-ylmethyl)piperazin-1-yl]-1-methylpiperidin-4-yl]methyl]cyclohexa-1,5-dien-1-amine
PubChem CID139471535
Molecular FormulaC28H44N4
Molecular Weight436.69 g/mol
Exact Mass436.36
IUPAC NameN-but-1-en-2-yl-N-[[4-[4-(cyclohexa-1,5-dien-1-ylmethyl)piperazin-1-yl]-1-methylpiperidin-4-yl]methyl]cyclohexa-1,5-dien-1-amine
SMILESC=C(CC)N(CC1(N2CCN(CC3=CCCC=C3)CC2)CCN(C)CC1)C1=CCCC=C1
InChIInChI=1S/C28H44N4/c1-4-25(2)32(27-13-9-6-10-14-27)24-28(15-17-29(3)18-16-28)31-21-19-30(20-22-31)23-26-11-7-5-8-12-26/h7,9,11-14H,2,4-6,8,10,15-24H2,1,3H3
InChIKeyDSEIGHBNCYPGER-UHFFFAOYSA-N
XLogP4.80
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.69
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N-but-1-en-2-yl-N-[[4-[4-(cyclohexa-1,5-dien-1-ylmethyl)piperazin-1-yl]-1-methylpiperidin-4-yl]methyl]cyclohexa-1,5-dien-1-amine with MolForge

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Related Compounds

1-(4-Butylcyclohexa-1,3-dien-1-yl)-4-[1-(1-cyclohexa-1,5-dien-1-ylethyl)piperidin-4-yl]piperazine
CID 70875860
N-[(5Z,6E)-6-(aminomethylidene)-3-[3-(piperazin-1-ylmethyl)cyclohexa-2,4-dien-1-yl]-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]piperidin-4-amine
CID 89085391
1-[(3Z)-5-cyclopentylidenepenta-1,3-dien-2-yl]-4-[2-(1-pentylpiperidin-4-yl)ethyl]piperazine
CID 89313201
1-[1-[1-[2-Methylidene-1-(2-methylprop-1-enyl)-4-pyridinyl]piperidin-4-yl]buta-2,3-dien-2-yl]-4-propan-2-ylpiperazine
CID 126516163
1-[(2E,5Z)-4-methylidenehepta-2,5-dien-2-yl]-4-(4-piperidin-1-ylbutyl)piperazine
CID 142187221
1-cyclohexa-1,5-dien-1-yl-4-[5-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]piperazin-1-yl]-2,4,4-trimethylpentan-2-yl]piperazine;ethane
CID 143257800
ethane;9-[(3E,5Z)-3-ethylhepta-1,3,5-trien-2-yl]-4,5-dimethyl-1,4,9-triazaspiro[5.5]undecane;(E)-pent-2-ene
CID 144425489
ethane;1-methyl-4-[1-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]piperidin-4-yl]piperazine
CID 144607330
4-[4-(Cyclohexa-1,5-dien-1-ylmethyl)piperazin-1-yl]-1-methylpiperidine-4-carbonitrile
CID 145237541
1-ethyl-2-methylidene-7-[1-methyl-4-(1-methylpiperidin-4-yl)cyclohexa-2,4-dien-1-yl]-4-piperidin-1-yl-5H-cyclohepta[b]pyridine
CID 155262859
1-Methyl-4-(3-methylcyclohexa-1,3-dien-1-yl)piperazine;1-methyl-4-(4-methylcyclohexa-1,3-dien-1-yl)piperazine;1-methyl-4-(6-methylcyclohexa-1,5-dien-1-yl)piperazine
CID 159647201
1-(1-methylpiperidin-4-yl)-4-[(3E,5Z)-nona-3,5-dien-4-yl]piperazine
CID 169914453

Frequently Asked Questions

What is the IUPAC name of N-but-1-en-2-yl-N-[[4-[4-(cyclohexa-1,5-dien-1-ylmethyl)piperazin-1-yl]-1-methylpiperidin-4-yl]methyl]cyclohexa-1,5-dien-1-amine?
The IUPAC name of N-but-1-en-2-yl-N-[[4-[4-(cyclohexa-1,5-dien-1-ylmethyl)piperazin-1-yl]-1-methylpiperidin-4-yl]methyl]cyclohexa-1,5-dien-1-amine (CID 139471535) is N-but-1-en-2-yl-N-[[4-[4-(cyclohexa-1,5-dien-1-ylmethyl)piperazin-1-yl]-1-methylpiperidin-4-yl]methyl]cyclohexa-1,5-dien-1-amine.
What is the SMILES notation for N-but-1-en-2-yl-N-[[4-[4-(cyclohexa-1,5-dien-1-ylmethyl)piperazin-1-yl]-1-methylpiperidin-4-yl]methyl]cyclohexa-1,5-dien-1-amine?
The canonical SMILES for N-but-1-en-2-yl-N-[[4-[4-(cyclohexa-1,5-dien-1-ylmethyl)piperazin-1-yl]-1-methylpiperidin-4-yl]methyl]cyclohexa-1,5-dien-1-amine is C=C(CC)N(CC1(N2CCN(CC3=CCCC=C3)CC2)CCN(C)CC1)C1=CCCC=C1.
What is the InChIKey of N-but-1-en-2-yl-N-[[4-[4-(cyclohexa-1,5-dien-1-ylmethyl)piperazin-1-yl]-1-methylpiperidin-4-yl]methyl]cyclohexa-1,5-dien-1-amine?
The InChIKey is DSEIGHBNCYPGER-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44N4/c1-4-25(2)32(27-13-9-6-10-14-27)24-28(15-17-29(3)18-16-28)31-21-19-30(20-22-31)23-26-11-7-5-8-12-26/h7,9,11-14H,2,4-6,8,10,15-24H2,1,3H3.
What are the key properties of N-but-1-en-2-yl-N-[[4-[4-(cyclohexa-1,5-dien-1-ylmethyl)piperazin-1-yl]-1-methylpiperidin-4-yl]methyl]cyclohexa-1,5-dien-1-amine?
N-but-1-en-2-yl-N-[[4-[4-(cyclohexa-1,5-dien-1-ylmethyl)piperazin-1-yl]-1-methylpiperidin-4-yl]methyl]cyclohexa-1,5-dien-1-amine has a molecular weight of 436.69 g/mol, XLogP of 4.80, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-1-en-2-yl-N-[[4-[4-(cyclohexa-1,5-dien-1-ylmethyl)piperazin-1-yl]-1-methylpiperidin-4-yl]methyl]cyclohexa-1,5-dien-1-amine is sourced from PubChem (CID 139471535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).