N-methyl-3-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]hepta-1,6-dien-2-amine

C20H31N3 — CID 142506286

IUPACN-methyl-3-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]hepta-1,6-dien-2-amine
SMILESC=CCCC(Cc1ccc(N2CCN(C)CC2)cc1)C(=C)NC
InChIInChI=1S/C20H31N3/c1-5-6-7-19(17(2)21-3)16-18-8-10-20(11-9-18)23-14-12-22(4)13-15-23/h5,8-11,19,21H,1-2,6-7,12-16H2,3-4H3
InChIKeyNNSZUOGOUDCKDO-UHFFFAOYSA-N
MW313.49 g/mol
LogP3.30
Rot. Bonds8

About N-methyl-3-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]hepta-1,6-dien-2-amine

N-methyl-3-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]hepta-1,6-dien-2-amine (PubChem CID 142506286) has the molecular formula C20H31N3 and a molecular weight of 313.49 g/mol. Its IUPAC name is N-methyl-3-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]hepta-1,6-dien-2-amine.

Molecular Properties

Compound NameN-methyl-3-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]hepta-1,6-dien-2-amine
PubChem CID142506286
Molecular FormulaC20H31N3
Molecular Weight313.49 g/mol
Exact Mass313.25
IUPAC NameN-methyl-3-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]hepta-1,6-dien-2-amine
SMILESC=CCCC(Cc1ccc(N2CCN(C)CC2)cc1)C(=C)NC
InChIInChI=1S/C20H31N3/c1-5-6-7-19(17(2)21-3)16-18-8-10-20(11-9-18)23-14-12-22(4)13-15-23/h5,8-11,19,21H,1-2,6-7,12-16H2,3-4H3
InChIKeyNNSZUOGOUDCKDO-UHFFFAOYSA-N
XLogP3.30
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.49
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-5-oxopentanamide
CID 171820990
N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]propan-2-amine
CID 43280408
1-[4-(bromomethyl)phenyl]-4-methylpiperazine
CID 106548265
[4-(4-methylpiperazin-1-yl)phenyl]methylhydrazine
CID 126609483
2-[4-(4-methylpiperazin-1-yl)phenyl]acetic acid
CID 28807075
butane;ethane;1-(4-ethylphenyl)-4-methylpiperazine
CID 143709843
N,N-dimethyl-1-[4-(4-methylpiperazin-1-yl)phenyl]methanamine
CID 82538094
(5Z)-3-but-3-enyl-8-[1-(4-fluorophenyl)cyclopropyl]-N-methylocta-1,5-dien-2-amine
CID 142360556
3-[4-(4-methylpiperazin-1-yl)-N-prop-2-enylanilino]propanoic acid
CID 82317590
1-[(2S)-4-(4-hydroxyphenyl)butan-2-yl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
CID 51945508
1-[4-(3-fluoropropyl)phenyl]-4-methylpiperazine
CID 135188571
1-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]piperidin-4-ol
CID 154724497

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]hepta-1,6-dien-2-amine?
The IUPAC name of N-methyl-3-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]hepta-1,6-dien-2-amine (CID 142506286) is N-methyl-3-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]hepta-1,6-dien-2-amine.
What is the SMILES notation for N-methyl-3-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]hepta-1,6-dien-2-amine?
The canonical SMILES for N-methyl-3-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]hepta-1,6-dien-2-amine is C=CCCC(Cc1ccc(N2CCN(C)CC2)cc1)C(=C)NC.
What is the InChIKey of N-methyl-3-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]hepta-1,6-dien-2-amine?
The InChIKey is NNSZUOGOUDCKDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3/c1-5-6-7-19(17(2)21-3)16-18-8-10-20(11-9-18)23-14-12-22(4)13-15-23/h5,8-11,19,21H,1-2,6-7,12-16H2,3-4H3.
What are the key properties of N-methyl-3-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]hepta-1,6-dien-2-amine?
N-methyl-3-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]hepta-1,6-dien-2-amine has a molecular weight of 313.49 g/mol, XLogP of 3.30, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]hepta-1,6-dien-2-amine is sourced from PubChem (CID 142506286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).