4-benzyl-N,N-diethyl-6-(6-ethyl-1,3-benzothiazol-2-yl)-2-methylidenehexan-1-amine;ethenamine;formaldehyde;formamide;methanamine;N-methylmethanamine

C34H58N6O2S — CID 142454773

IUPAC4-benzyl-N,N-diethyl-6-(6-ethyl-1,3-benzothiazol-2-yl)-2-methylidenehexan-1-amine;ethenamine;formaldehyde;formamide;methanamine;N-methylmethanamine
SMILESC=C(CC(CCc1nc2ccc(CC)cc2s1)Cc1ccccc1)CN(CC)CC.C=CN.C=O.CN.CNC.NC=O
InChIInChI=1S/C27H36N2S.C2H7N.C2H5N.CH3NO.CH5N.CH2O/c1-5-22-13-15-25-26(19-22)30-27(28-25)16-14-24(18-23-11-9-8-10-12-23)17-21(4)20-29(6-2)7-3;1-3-2;1-2-3;2-1-3;2*1-2/h8-13,15,19,24H,4-7,14,16-18,20H2,1-3H3;3H,1-2H3;2H,1,3H2;1H,(H2,2,3);2H2,1H3;1H2
InChIKeyWYDVSNUECOIWBO-UHFFFAOYSA-N
MW614.95 g/mol
LogP5.35
Rot. Bonds12

About 4-benzyl-N,N-diethyl-6-(6-ethyl-1,3-benzothiazol-2-yl)-2-methylidenehexan-1-amine;ethenamine;formaldehyde;formamide;methanamine;N-methylmethanamine

4-benzyl-N,N-diethyl-6-(6-ethyl-1,3-benzothiazol-2-yl)-2-methylidenehexan-1-amine;ethenamine;formaldehyde;formamide;methanamine;N-methylmethanamine (PubChem CID 142454773) has the molecular formula C34H58N6O2S and a molecular weight of 614.95 g/mol. Its IUPAC name is 4-benzyl-N,N-diethyl-6-(6-ethyl-1,3-benzothiazol-2-yl)-2-methylidenehexan-1-amine;ethenamine;formaldehyde;formamide;methanamine;N-methylmethanamine.

Molecular Properties

Compound Name4-benzyl-N,N-diethyl-6-(6-ethyl-1,3-benzothiazol-2-yl)-2-methylidenehexan-1-amine;ethenamine;formaldehyde;formamide;methanamine;N-methylmethanamine
PubChem CID142454773
Molecular FormulaC34H58N6O2S
Molecular Weight614.95 g/mol
Exact Mass614.43
IUPAC Name4-benzyl-N,N-diethyl-6-(6-ethyl-1,3-benzothiazol-2-yl)-2-methylidenehexan-1-amine;ethenamine;formaldehyde;formamide;methanamine;N-methylmethanamine
SMILESC=C(CC(CCc1nc2ccc(CC)cc2s1)Cc1ccccc1)CN(CC)CC.C=CN.C=O.CN.CNC.NC=O
InChIInChI=1S/C27H36N2S.C2H7N.C2H5N.CH3NO.CH5N.CH2O/c1-5-22-13-15-25-26(19-22)30-27(28-25)16-14-24(18-23-11-9-8-10-12-23)17-21(4)20-29(6-2)7-3;1-3-2;1-2-3;2-1-3;2*1-2/h8-13,15,19,24H,4-7,14,16-18,20H2,1-3H3;3H,1-2H3;2H,1,3H2;1H,(H2,2,3);2H2,1H3;1H2
InChIKeyWYDVSNUECOIWBO-UHFFFAOYSA-N
XLogP5.35
TPSA140.36 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.95
LogP ≤ 55.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

butane;3-(6-ethyl-1,3-benzothiazol-2-yl)propanal;formaldehyde;formamide;methanamine;5-methyl-4-(methylamino)-2-methylideneheptanenitrile
CID 142454852
(2S)-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxo-N-[(2R)-5-oxo-1-phenylhept-6-en-2-yl]hexanamide
CID 158106706
(2S)-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxo-N-[(2R)-5-oxo-1-phenylhept-6-en-2-yl]heptanamide
CID 158106707
3-[4-[[4-benzyl-6-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]pyrimidin-2-yl]amino]phenyl]propanoic acid
CID 159039045
4-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]aniline
CID 54859288
N-[[2-(aminomethyl)-1,3-benzothiazol-6-yl]methyl]-N-ethylethanamine
CID 39106454
(2-benzyl-1,3-benzothiazol-6-yl)methanol
CID 177267046
3-(2-ethyl-1,3-benzothiazol-6-yl)propanoic acid
CID 84698737
N-(2-cyanododec-1-en-4-yl)-3-(6-ethyl-1,3-benzothiazol-2-yl)propanamide
CID 167016909
3-[6-(diethylaminomethyl)-1,3-benzothiazol-2-yl]propan-1-amine
CID 39107354
6-amino-N-benzhydrylhexanamide;N-(1-cyclopentylethyl)-3-(6-ethyl-1,3-benzothiazol-2-yl)propanamide;formamide;propanamide
CID 142442577
(E)-N-[(2S)-2-[[(2S)-3-(6-ethyl-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-3-phenylpropyl]-4-piperidin-1-ylbut-2-enamide
CID 167016756

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-N,N-diethyl-6-(6-ethyl-1,3-benzothiazol-2-yl)-2-methylidenehexan-1-amine;ethenamine;formaldehyde;formamide;methanamine;N-methylmethanamine?
The IUPAC name of 4-benzyl-N,N-diethyl-6-(6-ethyl-1,3-benzothiazol-2-yl)-2-methylidenehexan-1-amine;ethenamine;formaldehyde;formamide;methanamine;N-methylmethanamine (CID 142454773) is 4-benzyl-N,N-diethyl-6-(6-ethyl-1,3-benzothiazol-2-yl)-2-methylidenehexan-1-amine;ethenamine;formaldehyde;formamide;methanamine;N-methylmethanamine.
What is the SMILES notation for 4-benzyl-N,N-diethyl-6-(6-ethyl-1,3-benzothiazol-2-yl)-2-methylidenehexan-1-amine;ethenamine;formaldehyde;formamide;methanamine;N-methylmethanamine?
The canonical SMILES for 4-benzyl-N,N-diethyl-6-(6-ethyl-1,3-benzothiazol-2-yl)-2-methylidenehexan-1-amine;ethenamine;formaldehyde;formamide;methanamine;N-methylmethanamine is C=C(CC(CCc1nc2ccc(CC)cc2s1)Cc1ccccc1)CN(CC)CC.C=CN.C=O.CN.CNC.NC=O.
What is the InChIKey of 4-benzyl-N,N-diethyl-6-(6-ethyl-1,3-benzothiazol-2-yl)-2-methylidenehexan-1-amine;ethenamine;formaldehyde;formamide;methanamine;N-methylmethanamine?
The InChIKey is WYDVSNUECOIWBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2S.C2H7N.C2H5N.CH3NO.CH5N.CH2O/c1-5-22-13-15-25-26(19-22)30-27(28-25)16-14-24(18-23-11-9-8-10-12-23)17-21(4)20-29(6-2)7-3;1-3-2;1-2-3;2-1-3;2*1-2/h8-13,15,19,24H,4-7,14,16-18,20H2,1-3H3;3H,1-2H3;2H,1,3H2;1H,(H2,2,3);2H2,1H3;1H2.
What are the key properties of 4-benzyl-N,N-diethyl-6-(6-ethyl-1,3-benzothiazol-2-yl)-2-methylidenehexan-1-amine;ethenamine;formaldehyde;formamide;methanamine;N-methylmethanamine?
4-benzyl-N,N-diethyl-6-(6-ethyl-1,3-benzothiazol-2-yl)-2-methylidenehexan-1-amine;ethenamine;formaldehyde;formamide;methanamine;N-methylmethanamine has a molecular weight of 614.95 g/mol, XLogP of 5.35, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-N,N-diethyl-6-(6-ethyl-1,3-benzothiazol-2-yl)-2-methylidenehexan-1-amine;ethenamine;formaldehyde;formamide;methanamine;N-methylmethanamine is sourced from PubChem (CID 142454773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).