(3S)-3-N-[1-(cyclohexa-1,5-dien-1-ylmethoxy)ethenyl]-5-methyl-2-N-prop-2-enylhex-1-ene-2,3-diamine;2-methylbutane

C24H42N2O — CID 163397103

IUPAC(3S)-3-N-[1-(cyclohexa-1,5-dien-1-ylmethoxy)ethenyl]-5-methyl-2-N-prop-2-enylhex-1-ene-2,3-diamine;2-methylbutane
SMILESC=CCNC(=C)[C@H](CC(C)C)NC(=C)OCC1=CCCC=C1.CCC(C)C
InChIInChI=1S/C19H30N2O.C5H12/c1-6-12-20-16(4)19(13-15(2)3)21-17(5)22-14-18-10-8-7-9-11-18;1-4-5(2)3/h6,8,10-11,15,19-21H,1,4-5,7,9,12-14H2,2-3H3;5H,4H2,1-3H3/t19-;/m0./s1
InChIKeyZMEXWOQBGXVIDM-FYZYNONXSA-N
MW374.61 g/mol
LogP6.10
Rot. Bonds12

About (3S)-3-N-[1-(cyclohexa-1,5-dien-1-ylmethoxy)ethenyl]-5-methyl-2-N-prop-2-enylhex-1-ene-2,3-diamine;2-methylbutane

(3S)-3-N-[1-(cyclohexa-1,5-dien-1-ylmethoxy)ethenyl]-5-methyl-2-N-prop-2-enylhex-1-ene-2,3-diamine;2-methylbutane (PubChem CID 163397103) has the molecular formula C24H42N2O and a molecular weight of 374.61 g/mol. Its IUPAC name is (3S)-3-N-[1-(cyclohexa-1,5-dien-1-ylmethoxy)ethenyl]-5-methyl-2-N-prop-2-enylhex-1-ene-2,3-diamine;2-methylbutane.

Molecular Properties

Compound Name(3S)-3-N-[1-(cyclohexa-1,5-dien-1-ylmethoxy)ethenyl]-5-methyl-2-N-prop-2-enylhex-1-ene-2,3-diamine;2-methylbutane
PubChem CID163397103
Molecular FormulaC24H42N2O
Molecular Weight374.61 g/mol
Exact Mass374.33
IUPAC Name(3S)-3-N-[1-(cyclohexa-1,5-dien-1-ylmethoxy)ethenyl]-5-methyl-2-N-prop-2-enylhex-1-ene-2,3-diamine;2-methylbutane
SMILESC=CCNC(=C)[C@H](CC(C)C)NC(=C)OCC1=CCCC=C1.CCC(C)C
InChIInChI=1S/C19H30N2O.C5H12/c1-6-12-20-16(4)19(13-15(2)3)21-17(5)22-14-18-10-8-7-9-11-18;1-4-5(2)3/h6,8,10-11,15,19-21H,1,4-5,7,9,12-14H2,2-3H3;5H,4H2,1-3H3/t19-;/m0./s1
InChIKeyZMEXWOQBGXVIDM-FYZYNONXSA-N
XLogP6.10
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.61
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-N-[1-(cyclohexa-1,5-dien-1-ylmethoxy)ethenyl]-5-methyl-2-N-prop-2-enylhex-1-ene-2,3-diamine;2-methylbutane?
The IUPAC name of (3S)-3-N-[1-(cyclohexa-1,5-dien-1-ylmethoxy)ethenyl]-5-methyl-2-N-prop-2-enylhex-1-ene-2,3-diamine;2-methylbutane (CID 163397103) is (3S)-3-N-[1-(cyclohexa-1,5-dien-1-ylmethoxy)ethenyl]-5-methyl-2-N-prop-2-enylhex-1-ene-2,3-diamine;2-methylbutane.
What is the SMILES notation for (3S)-3-N-[1-(cyclohexa-1,5-dien-1-ylmethoxy)ethenyl]-5-methyl-2-N-prop-2-enylhex-1-ene-2,3-diamine;2-methylbutane?
The canonical SMILES for (3S)-3-N-[1-(cyclohexa-1,5-dien-1-ylmethoxy)ethenyl]-5-methyl-2-N-prop-2-enylhex-1-ene-2,3-diamine;2-methylbutane is C=CCNC(=C)[C@H](CC(C)C)NC(=C)OCC1=CCCC=C1.CCC(C)C.
What is the InChIKey of (3S)-3-N-[1-(cyclohexa-1,5-dien-1-ylmethoxy)ethenyl]-5-methyl-2-N-prop-2-enylhex-1-ene-2,3-diamine;2-methylbutane?
The InChIKey is ZMEXWOQBGXVIDM-FYZYNONXSA-N. The full InChI is InChI=1S/C19H30N2O.C5H12/c1-6-12-20-16(4)19(13-15(2)3)21-17(5)22-14-18-10-8-7-9-11-18;1-4-5(2)3/h6,8,10-11,15,19-21H,1,4-5,7,9,12-14H2,2-3H3;5H,4H2,1-3H3/t19-;/m0./s1.
What are the key properties of (3S)-3-N-[1-(cyclohexa-1,5-dien-1-ylmethoxy)ethenyl]-5-methyl-2-N-prop-2-enylhex-1-ene-2,3-diamine;2-methylbutane?
(3S)-3-N-[1-(cyclohexa-1,5-dien-1-ylmethoxy)ethenyl]-5-methyl-2-N-prop-2-enylhex-1-ene-2,3-diamine;2-methylbutane has a molecular weight of 374.61 g/mol, XLogP of 6.10, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-N-[1-(cyclohexa-1,5-dien-1-ylmethoxy)ethenyl]-5-methyl-2-N-prop-2-enylhex-1-ene-2,3-diamine;2-methylbutane is sourced from PubChem (CID 163397103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).