2-benzyl-3-[[2-[[4-(diethylamino)butylamino]methyl]-4-pyridinyl]methylideneamino]propan-1-ol

C25H38N4O — CID 78427614

IUPAC2-benzyl-3-[[2-[[4-(diethylamino)butylamino]methyl]-4-pyridinyl]methylideneamino]propan-1-ol
SMILESCCN(CC)CCCCNCc1cc(/C=N/CC(CO)Cc2ccccc2)ccn1
InChIInChI=1S/C25H38N4O/c1-3-29(4-2)15-9-8-13-26-20-25-17-23(12-14-28-25)18-27-19-24(21-30)16-22-10-6-5-7-11-22/h5-7,10-12,14,17-18,24,26,30H,3-4,8-9,13,15-16,19-21H2,1-2H3/b27-18+
InChIKeyRWZKHITVXRPOKO-OVVQPSECSA-N
MW410.61 g/mol
LogP3.56
Rot. Bonds15

About 2-benzyl-3-[[2-[[4-(diethylamino)butylamino]methyl]-4-pyridinyl]methylideneamino]propan-1-ol

2-benzyl-3-[[2-[[4-(diethylamino)butylamino]methyl]-4-pyridinyl]methylideneamino]propan-1-ol (PubChem CID 78427614) has the molecular formula C25H38N4O and a molecular weight of 410.61 g/mol. Its IUPAC name is 2-benzyl-3-[[2-[[4-(diethylamino)butylamino]methyl]-4-pyridinyl]methylideneamino]propan-1-ol.

Molecular Properties

Compound Name2-benzyl-3-[[2-[[4-(diethylamino)butylamino]methyl]-4-pyridinyl]methylideneamino]propan-1-ol
PubChem CID78427614
Molecular FormulaC25H38N4O
Molecular Weight410.61 g/mol
Exact Mass410.30
IUPAC Name2-benzyl-3-[[2-[[4-(diethylamino)butylamino]methyl]-4-pyridinyl]methylideneamino]propan-1-ol
SMILESCCN(CC)CCCCNCc1cc(/C=N/CC(CO)Cc2ccccc2)ccn1
InChIInChI=1S/C25H38N4O/c1-3-29(4-2)15-9-8-13-26-20-25-17-23(12-14-28-25)18-27-19-24(21-30)16-22-10-6-5-7-11-22/h5-7,10-12,14,17-18,24,26,30H,3-4,8-9,13,15-16,19-21H2,1-2H3/b27-18+
InChIKeyRWZKHITVXRPOKO-OVVQPSECSA-N
XLogP3.56
TPSA60.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.61
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-[[3-[[4-(diethylamino)butylamino]methyl]phenyl]methylideneamino]propan-2-ol
CID 122489015
anisole;2-[[4-(diethylamino)butylamino]methyl]pyridine-4-carboxylic acid
CID 161275558
N',N'-diethyl-N-(pyrazin-2-ylmethyl)butane-1,4-diamine
CID 83960493
N-[(3-chlorophenyl)methyl]-N',N'-diethylpropane-1,3-diamine
CID 4712070
N'-ethyl-N,N-dimethyl-N'-[2-(pyridin-2-ylmethylamino)ethyl]propane-1,3-diamine
CID 102997784
2-[4-(diethylamino)butylamino]-1-phenylethanone
CID 82101197
2-amino-N-[3-(diethylamino)propyl]-3-phenylpropanamide
CID 24696027
N'-[(4-ethenyl-2-pyridinyl)methyl]-N-methylpropane-1,3-diamine
CID 144690137
N',N'-diethyl-N-[(5-phenyl-2H-triazol-4-yl)methyl]propane-1,3-diamine
CID 63643476
(2,2-dimethyl-1-phenylpropyl) N-hydroxy-N-[3-(pyridin-2-ylmethylamino)propyl]carbamate
CID 21087217
N',N'-diethyl-N-[(E)-3-phenylprop-2-enyl]propane-1,3-diamine
CID 17214982
1-[4-(diethylamino)butyl]-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine
CID 109410739

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-[[2-[[4-(diethylamino)butylamino]methyl]-4-pyridinyl]methylideneamino]propan-1-ol?
The IUPAC name of 2-benzyl-3-[[2-[[4-(diethylamino)butylamino]methyl]-4-pyridinyl]methylideneamino]propan-1-ol (CID 78427614) is 2-benzyl-3-[[2-[[4-(diethylamino)butylamino]methyl]-4-pyridinyl]methylideneamino]propan-1-ol.
What is the SMILES notation for 2-benzyl-3-[[2-[[4-(diethylamino)butylamino]methyl]-4-pyridinyl]methylideneamino]propan-1-ol?
The canonical SMILES for 2-benzyl-3-[[2-[[4-(diethylamino)butylamino]methyl]-4-pyridinyl]methylideneamino]propan-1-ol is CCN(CC)CCCCNCc1cc(/C=N/CC(CO)Cc2ccccc2)ccn1.
What is the InChIKey of 2-benzyl-3-[[2-[[4-(diethylamino)butylamino]methyl]-4-pyridinyl]methylideneamino]propan-1-ol?
The InChIKey is RWZKHITVXRPOKO-OVVQPSECSA-N. The full InChI is InChI=1S/C25H38N4O/c1-3-29(4-2)15-9-8-13-26-20-25-17-23(12-14-28-25)18-27-19-24(21-30)16-22-10-6-5-7-11-22/h5-7,10-12,14,17-18,24,26,30H,3-4,8-9,13,15-16,19-21H2,1-2H3/b27-18+.
What are the key properties of 2-benzyl-3-[[2-[[4-(diethylamino)butylamino]methyl]-4-pyridinyl]methylideneamino]propan-1-ol?
2-benzyl-3-[[2-[[4-(diethylamino)butylamino]methyl]-4-pyridinyl]methylideneamino]propan-1-ol has a molecular weight of 410.61 g/mol, XLogP of 3.56, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-[[2-[[4-(diethylamino)butylamino]methyl]-4-pyridinyl]methylideneamino]propan-1-ol is sourced from PubChem (CID 78427614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).