N-ethyl-N-[1-(5-methyl-2-pyridinyl)ethenyl]propan-1-amine;methane;3-[4-methyl-3-(3-methylbuta-1,3-dien-2-yl)cyclohexa-2,4-dien-1-yl]-5-(pyrrolidin-1-ylmethyl)pyridine

C36H52N4 — CID 142333640

IUPACN-ethyl-N-[1-(5-methyl-2-pyridinyl)ethenyl]propan-1-amine;methane;3-[4-methyl-3-(3-methylbuta-1,3-dien-2-yl)cyclohexa-2,4-dien-1-yl]-5-(pyrrolidin-1-ylmethyl)pyridine
SMILESC.C=C(C)C(=C)C1=CC(c2cncc(CN3CCCC3)c2)CC=C1C.C=C(c1ccc(C)cn1)N(CC)CCC
InChIInChI=1S/C22H28N2.C13H20N2.CH4/c1-16(2)18(4)22-12-20(8-7-17(22)3)21-11-19(13-23-14-21)15-24-9-5-6-10-24;1-5-9-15(6-2)12(4)13-8-7-11(3)10-14-13;/h7,11-14,20H,1,4-6,8-10,15H2,2-3H3;7-8,10H,4-6,9H2,1-3H3;1H4
InChIKeyWVMRBKJDGVAHDL-UHFFFAOYSA-N
MW540.84 g/mol
LogP8.90
Rot. Bonds10

About N-ethyl-N-[1-(5-methyl-2-pyridinyl)ethenyl]propan-1-amine;methane;3-[4-methyl-3-(3-methylbuta-1,3-dien-2-yl)cyclohexa-2,4-dien-1-yl]-5-(pyrrolidin-1-ylmethyl)pyridine

N-ethyl-N-[1-(5-methyl-2-pyridinyl)ethenyl]propan-1-amine;methane;3-[4-methyl-3-(3-methylbuta-1,3-dien-2-yl)cyclohexa-2,4-dien-1-yl]-5-(pyrrolidin-1-ylmethyl)pyridine (PubChem CID 142333640) has the molecular formula C36H52N4 and a molecular weight of 540.84 g/mol. Its IUPAC name is N-ethyl-N-[1-(5-methyl-2-pyridinyl)ethenyl]propan-1-amine;methane;3-[4-methyl-3-(3-methylbuta-1,3-dien-2-yl)cyclohexa-2,4-dien-1-yl]-5-(pyrrolidin-1-ylmethyl)pyridine.

Molecular Properties

Compound NameN-ethyl-N-[1-(5-methyl-2-pyridinyl)ethenyl]propan-1-amine;methane;3-[4-methyl-3-(3-methylbuta-1,3-dien-2-yl)cyclohexa-2,4-dien-1-yl]-5-(pyrrolidin-1-ylmethyl)pyridine
PubChem CID142333640
Molecular FormulaC36H52N4
Molecular Weight540.84 g/mol
Exact Mass540.42
IUPAC NameN-ethyl-N-[1-(5-methyl-2-pyridinyl)ethenyl]propan-1-amine;methane;3-[4-methyl-3-(3-methylbuta-1,3-dien-2-yl)cyclohexa-2,4-dien-1-yl]-5-(pyrrolidin-1-ylmethyl)pyridine
SMILESC.C=C(C)C(=C)C1=CC(c2cncc(CN3CCCC3)c2)CC=C1C.C=C(c1ccc(C)cn1)N(CC)CCC
InChIInChI=1S/C22H28N2.C13H20N2.CH4/c1-16(2)18(4)22-12-20(8-7-17(22)3)21-11-19(13-23-14-21)15-24-9-5-6-10-24;1-5-9-15(6-2)12(4)13-8-7-11(3)10-14-13;/h7,11-14,20H,1,4-6,8-10,15H2,2-3H3;7-8,10H,4-6,9H2,1-3H3;1H4
InChIKeyWVMRBKJDGVAHDL-UHFFFAOYSA-N
XLogP8.90
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.84
LogP ≤ 58.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-methyl-3-(3-methylbuta-1,3-dien-2-yl)cyclohexa-2,4-dien-1-yl]-5-(pyrrolidin-1-ylmethyl)pyridine
CID 142333641
N-[3-[3-[5-(azepan-1-ylmethyl)-3-pyridinyl]-6-methylcyclohexa-1,5-dien-1-yl]-3-iminoprop-1-en-2-yl]aniline
CID 144928891
3-ethyl-5-(pyrrolidin-1-ylmethyl)pyridine
CID 89167952
3-methyl-5-[4-(pyrrolidin-1-ylmethyl)cyclohexa-2,4-dien-1-yl]pyridine
CID 118549028
(3Z,5E)-2-methylidene-5-N-[3-[2-methyl-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]phenyl]buta-1,3-dien-2-yl]-1-N,1-N-dipropylhepta-3,5-diene-1,5-diamine
CID 142333894
N-ethyl-N-(2-methylprop-2-enyl)-1-(pyridin-3-ylmethyl)piperidine-4-carboxamide;oxalic acid
CID 44828326
N-[3-imino-3-[2-methyl-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]phenyl]prop-1-en-2-yl]-6-(1-pyrrolidin-1-ylethenyl)pyridin-3-amine
CID 142333605
6-[1-(cyclopentylamino)ethenyl]-N-[3-imino-3-[2-methyl-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]phenyl]prop-1-en-2-yl]pyridin-3-amine
CID 142333169
ethane;1-methyl-4-[(5-methyl-3-pyridinyl)methyl]piperazine
CID 143962339
1-[[3-[(3,5-dimethyl-2-pyridinyl)methoxy]phenyl]methyl]-N,N-diethylpiperidine-3-carboxamide
CID 171912345
1-[(5-bromo-3-pyridinyl)methyl]azocane
CID 115580857
1-[(4-methylphenyl)methyl]azepane
CID 3951815

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[1-(5-methyl-2-pyridinyl)ethenyl]propan-1-amine;methane;3-[4-methyl-3-(3-methylbuta-1,3-dien-2-yl)cyclohexa-2,4-dien-1-yl]-5-(pyrrolidin-1-ylmethyl)pyridine?
The IUPAC name of N-ethyl-N-[1-(5-methyl-2-pyridinyl)ethenyl]propan-1-amine;methane;3-[4-methyl-3-(3-methylbuta-1,3-dien-2-yl)cyclohexa-2,4-dien-1-yl]-5-(pyrrolidin-1-ylmethyl)pyridine (CID 142333640) is N-ethyl-N-[1-(5-methyl-2-pyridinyl)ethenyl]propan-1-amine;methane;3-[4-methyl-3-(3-methylbuta-1,3-dien-2-yl)cyclohexa-2,4-dien-1-yl]-5-(pyrrolidin-1-ylmethyl)pyridine.
What is the SMILES notation for N-ethyl-N-[1-(5-methyl-2-pyridinyl)ethenyl]propan-1-amine;methane;3-[4-methyl-3-(3-methylbuta-1,3-dien-2-yl)cyclohexa-2,4-dien-1-yl]-5-(pyrrolidin-1-ylmethyl)pyridine?
The canonical SMILES for N-ethyl-N-[1-(5-methyl-2-pyridinyl)ethenyl]propan-1-amine;methane;3-[4-methyl-3-(3-methylbuta-1,3-dien-2-yl)cyclohexa-2,4-dien-1-yl]-5-(pyrrolidin-1-ylmethyl)pyridine is C.C=C(C)C(=C)C1=CC(c2cncc(CN3CCCC3)c2)CC=C1C.C=C(c1ccc(C)cn1)N(CC)CCC.
What is the InChIKey of N-ethyl-N-[1-(5-methyl-2-pyridinyl)ethenyl]propan-1-amine;methane;3-[4-methyl-3-(3-methylbuta-1,3-dien-2-yl)cyclohexa-2,4-dien-1-yl]-5-(pyrrolidin-1-ylmethyl)pyridine?
The InChIKey is WVMRBKJDGVAHDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2.C13H20N2.CH4/c1-16(2)18(4)22-12-20(8-7-17(22)3)21-11-19(13-23-14-21)15-24-9-5-6-10-24;1-5-9-15(6-2)12(4)13-8-7-11(3)10-14-13;/h7,11-14,20H,1,4-6,8-10,15H2,2-3H3;7-8,10H,4-6,9H2,1-3H3;1H4.
What are the key properties of N-ethyl-N-[1-(5-methyl-2-pyridinyl)ethenyl]propan-1-amine;methane;3-[4-methyl-3-(3-methylbuta-1,3-dien-2-yl)cyclohexa-2,4-dien-1-yl]-5-(pyrrolidin-1-ylmethyl)pyridine?
N-ethyl-N-[1-(5-methyl-2-pyridinyl)ethenyl]propan-1-amine;methane;3-[4-methyl-3-(3-methylbuta-1,3-dien-2-yl)cyclohexa-2,4-dien-1-yl]-5-(pyrrolidin-1-ylmethyl)pyridine has a molecular weight of 540.84 g/mol, XLogP of 8.90, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[1-(5-methyl-2-pyridinyl)ethenyl]propan-1-amine;methane;3-[4-methyl-3-(3-methylbuta-1,3-dien-2-yl)cyclohexa-2,4-dien-1-yl]-5-(pyrrolidin-1-ylmethyl)pyridine is sourced from PubChem (CID 142333640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).