(3R,4S)-4-(dibenzylamino)-3-ethenylheptanal

C23H29NO — CID 46218091

IUPAC(3R,4S)-4-(dibenzylamino)-3-ethenylheptanal
SMILESC=CC(CC=O)[C@H](CCC)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C23H29NO/c1-3-11-23(22(4-2)16-17-25)24(18-20-12-7-5-8-13-20)19-21-14-9-6-10-15-21/h4-10,12-15,17,22-23H,2-3,11,16,18-19H2,1H3/t22?,23-/m0/s1
InChIKeyNCGLOYYCYFOMGR-WCSIJFPASA-N
MW335.49 g/mol
LogP5.25
Rot. Bonds11

About (3R,4S)-4-(dibenzylamino)-3-ethenylheptanal

(3R,4S)-4-(dibenzylamino)-3-ethenylheptanal (PubChem CID 46218091) has the molecular formula C23H29NO and a molecular weight of 335.49 g/mol. Its IUPAC name is (3R,4S)-4-(dibenzylamino)-3-ethenylheptanal.

Molecular Properties

Compound Name(3R,4S)-4-(dibenzylamino)-3-ethenylheptanal
PubChem CID46218091
Molecular FormulaC23H29NO
Molecular Weight335.49 g/mol
Exact Mass335.22
IUPAC Name(3R,4S)-4-(dibenzylamino)-3-ethenylheptanal
SMILESC=CC(CC=O)[C@H](CCC)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C23H29NO/c1-3-11-23(22(4-2)16-17-25)24(18-20-12-7-5-8-13-20)19-21-14-9-6-10-15-21/h4-10,12-15,17,22-23H,2-3,11,16,18-19H2,1H3/t22?,23-/m0/s1
InChIKeyNCGLOYYCYFOMGR-WCSIJFPASA-N
XLogP5.25
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.49
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N,N-dibenzyl-2-methyl-1-phenylhexan-3-amine
CID 142069158
3-(phenylmethoxymethyl)-2-propylpent-4-enal
CID 86086944
1-N,1-N,1-N',1-N'-tetrabenzylprop-2-ene-1,1-diamine
CID 11144541
(4S,5R)-4-(dibenzylamino)icosan-5-ol
CID 58743391
N-benzyl-N-(2-ethenyl-3-methylpentyl)formamide
CID 11288047
ethane;ethylbenzene;2-propylpentanal
CID 142003951
3-ethenyl-1-phenylhexan-2-ol
CID 101129248
(2S,3S,4R)-2,3,4-tribenzylhex-5-enal
CID 101048116
methyl (2S,4S,5S)-2-benzyl-5-(dibenzylamino)-4-hydroxyoctanoate
CID 10790107
(1R,2S)-2-(dibenzylamino)-1-[ethoxy(prop-2-enyl)phosphoryl]-3-phenylpropan-1-ol
CID 101231689
2-N-benzyl-2-N-ethylpentane-1,2-diamine
CID 43126066
(2S)-2-(dibenzylamino)-5-methylhexanal
CID 11461035

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(dibenzylamino)-3-ethenylheptanal?
The IUPAC name of (3R,4S)-4-(dibenzylamino)-3-ethenylheptanal (CID 46218091) is (3R,4S)-4-(dibenzylamino)-3-ethenylheptanal.
What is the SMILES notation for (3R,4S)-4-(dibenzylamino)-3-ethenylheptanal?
The canonical SMILES for (3R,4S)-4-(dibenzylamino)-3-ethenylheptanal is C=CC(CC=O)[C@H](CCC)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (3R,4S)-4-(dibenzylamino)-3-ethenylheptanal?
The InChIKey is NCGLOYYCYFOMGR-WCSIJFPASA-N. The full InChI is InChI=1S/C23H29NO/c1-3-11-23(22(4-2)16-17-25)24(18-20-12-7-5-8-13-20)19-21-14-9-6-10-15-21/h4-10,12-15,17,22-23H,2-3,11,16,18-19H2,1H3/t22?,23-/m0/s1.
What are the key properties of (3R,4S)-4-(dibenzylamino)-3-ethenylheptanal?
(3R,4S)-4-(dibenzylamino)-3-ethenylheptanal has a molecular weight of 335.49 g/mol, XLogP of 5.25, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(dibenzylamino)-3-ethenylheptanal is sourced from PubChem (CID 46218091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).