(2Z,4E)-4-[5-(aminomethyl)-1-[[(2S)-oxolan-2-yl]methyl]benzimidazol-2-yl]-5-(dimethylamino)-2-methylpenta-2,4-dienal

C21H28N4O2 — CID 138642430

IUPAC(2Z,4E)-4-[5-(aminomethyl)-1-[[(2S)-oxolan-2-yl]methyl]benzimidazol-2-yl]-5-(dimethylamino)-2-methylpenta-2,4-dienal
SMILESC/C(C=O)=C/C(=C\N(C)C)c1nc2cc(CN)ccc2n1C[C@@H]1CCCO1
InChIInChI=1S/C21H28N4O2/c1-15(14-26)9-17(12-24(2)3)21-23-19-10-16(11-22)6-7-20(19)25(21)13-18-5-4-8-27-18/h6-7,9-10,12,14,18H,4-5,8,11,13,22H2,1-3H3/b15-9-,17-12+/t18-/m0/s1
InChIKeyQEDNGNUBRWZCGN-TXICWWNZSA-N
MW368.48 g/mol
LogP2.72
Rot. Bonds7

About (2Z,4E)-4-[5-(aminomethyl)-1-[[(2S)-oxolan-2-yl]methyl]benzimidazol-2-yl]-5-(dimethylamino)-2-methylpenta-2,4-dienal

(2Z,4E)-4-[5-(aminomethyl)-1-[[(2S)-oxolan-2-yl]methyl]benzimidazol-2-yl]-5-(dimethylamino)-2-methylpenta-2,4-dienal (PubChem CID 138642430) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is (2Z,4E)-4-[5-(aminomethyl)-1-[[(2S)-oxolan-2-yl]methyl]benzimidazol-2-yl]-5-(dimethylamino)-2-methylpenta-2,4-dienal.

Molecular Properties

Compound Name(2Z,4E)-4-[5-(aminomethyl)-1-[[(2S)-oxolan-2-yl]methyl]benzimidazol-2-yl]-5-(dimethylamino)-2-methylpenta-2,4-dienal
PubChem CID138642430
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC Name(2Z,4E)-4-[5-(aminomethyl)-1-[[(2S)-oxolan-2-yl]methyl]benzimidazol-2-yl]-5-(dimethylamino)-2-methylpenta-2,4-dienal
SMILESC/C(C=O)=C/C(=C\N(C)C)c1nc2cc(CN)ccc2n1C[C@@H]1CCCO1
InChIInChI=1S/C21H28N4O2/c1-15(14-26)9-17(12-24(2)3)21-23-19-10-16(11-22)6-7-20(19)25(21)13-18-5-4-8-27-18/h6-7,9-10,12,14,18H,4-5,8,11,13,22H2,1-3H3/b15-9-,17-12+/t18-/m0/s1
InChIKeyQEDNGNUBRWZCGN-TXICWWNZSA-N
XLogP2.72
TPSA73.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

[1-ethyl-2-(oxolan-2-ylmethyl)benzimidazol-5-yl]methanamine
CID 65159867
[1-[[(2S)-oxolan-2-yl]methyl]benzimidazol-5-yl]methanamine
CID 94934820
(4S)-3-[[2-[(2E,4Z)-5,7-dimethyl-6-oxonona-2,4-dien-3-yl]-1-[[(2S)-oxolan-2-yl]methyl]benzimidazol-5-yl]methyl]-4-[(1R)-1-hydroxyethyl]-2,2-dimethyl-1,3-oxazolidin-5-one
CID 139566771
5-(aminomethyl)-1-ethylbenzimidazole-2-carboxylic acid
CID 84786621
[2-(5-methyl-3-pyridinyl)-1-(oxolan-2-ylmethyl)benzimidazol-5-yl]methanol
CID 175349938
5-chloro-2-methyl-1-(oxolan-2-ylmethyl)benzimidazole
CID 46310061
N-[[4-(aminomethyl)phenyl]methyl]-N-benzyl-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(oxolan-2-ylmethyl)benzimidazole-5-carboxamide
CID 91301831
N-[2-[5-(aminomethyl)-1-ethylbenzimidazol-2-yl]ethyl]-N-methylcyclobutanamine
CID 70865779
methyl 2-(chloromethyl)-1-[[(2S)-oxolan-2-yl]methyl]benzimidazole-5-carboxylate
CID 175589218
2-[(4-ethoxyphenyl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]-N,N-bis(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide
CID 10098873
2-(2,2-dimethylpropyl)-5-ethylsulfonyl-1-(oxolan-2-ylmethyl)benzimidazole
CID 11674994
N-[[3-(aminomethyl)phenyl]methyl]-N-methyl-3-(oxolan-2-yl)propanamide
CID 65152460

Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-4-[5-(aminomethyl)-1-[[(2S)-oxolan-2-yl]methyl]benzimidazol-2-yl]-5-(dimethylamino)-2-methylpenta-2,4-dienal?
The IUPAC name of (2Z,4E)-4-[5-(aminomethyl)-1-[[(2S)-oxolan-2-yl]methyl]benzimidazol-2-yl]-5-(dimethylamino)-2-methylpenta-2,4-dienal (CID 138642430) is (2Z,4E)-4-[5-(aminomethyl)-1-[[(2S)-oxolan-2-yl]methyl]benzimidazol-2-yl]-5-(dimethylamino)-2-methylpenta-2,4-dienal.
What is the SMILES notation for (2Z,4E)-4-[5-(aminomethyl)-1-[[(2S)-oxolan-2-yl]methyl]benzimidazol-2-yl]-5-(dimethylamino)-2-methylpenta-2,4-dienal?
The canonical SMILES for (2Z,4E)-4-[5-(aminomethyl)-1-[[(2S)-oxolan-2-yl]methyl]benzimidazol-2-yl]-5-(dimethylamino)-2-methylpenta-2,4-dienal is C/C(C=O)=C/C(=C\N(C)C)c1nc2cc(CN)ccc2n1C[C@@H]1CCCO1.
What is the InChIKey of (2Z,4E)-4-[5-(aminomethyl)-1-[[(2S)-oxolan-2-yl]methyl]benzimidazol-2-yl]-5-(dimethylamino)-2-methylpenta-2,4-dienal?
The InChIKey is QEDNGNUBRWZCGN-TXICWWNZSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-15(14-26)9-17(12-24(2)3)21-23-19-10-16(11-22)6-7-20(19)25(21)13-18-5-4-8-27-18/h6-7,9-10,12,14,18H,4-5,8,11,13,22H2,1-3H3/b15-9-,17-12+/t18-/m0/s1.
What are the key properties of (2Z,4E)-4-[5-(aminomethyl)-1-[[(2S)-oxolan-2-yl]methyl]benzimidazol-2-yl]-5-(dimethylamino)-2-methylpenta-2,4-dienal?
(2Z,4E)-4-[5-(aminomethyl)-1-[[(2S)-oxolan-2-yl]methyl]benzimidazol-2-yl]-5-(dimethylamino)-2-methylpenta-2,4-dienal has a molecular weight of 368.48 g/mol, XLogP of 2.72, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-4-[5-(aminomethyl)-1-[[(2S)-oxolan-2-yl]methyl]benzimidazol-2-yl]-5-(dimethylamino)-2-methylpenta-2,4-dienal is sourced from PubChem (CID 138642430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).