4-N-[2-[(2-chlorophenoxy)methyl]-4-pyridinyl]-1-N,1-N-diethylpentane-1,4-diamine

C21H30ClN3O — CID 71461653

IUPAC4-N-[2-[(2-chlorophenoxy)methyl]-4-pyridinyl]-1-N,1-N-diethylpentane-1,4-diamine
SMILESCCN(CC)CCCC(C)Nc1ccnc(COc2ccccc2Cl)c1
InChIInChI=1S/C21H30ClN3O/c1-4-25(5-2)14-8-9-17(3)24-18-12-13-23-19(15-18)16-26-21-11-7-6-10-20(21)22/h6-7,10-13,15,17H,4-5,8-9,14,16H2,1-3H3,(H,23,24)
InChIKeyZMECDMSMWDPDRO-UHFFFAOYSA-N
MW375.94 g/mol
LogP5.24
Rot. Bonds11

About 4-N-[2-[(2-chlorophenoxy)methyl]-4-pyridinyl]-1-N,1-N-diethylpentane-1,4-diamine

4-N-[2-[(2-chlorophenoxy)methyl]-4-pyridinyl]-1-N,1-N-diethylpentane-1,4-diamine (PubChem CID 71461653) has the molecular formula C21H30ClN3O and a molecular weight of 375.94 g/mol. Its IUPAC name is 4-N-[2-[(2-chlorophenoxy)methyl]-4-pyridinyl]-1-N,1-N-diethylpentane-1,4-diamine.

Molecular Properties

Compound Name4-N-[2-[(2-chlorophenoxy)methyl]-4-pyridinyl]-1-N,1-N-diethylpentane-1,4-diamine
PubChem CID71461653
Molecular FormulaC21H30ClN3O
Molecular Weight375.94 g/mol
Exact Mass375.21
IUPAC Name4-N-[2-[(2-chlorophenoxy)methyl]-4-pyridinyl]-1-N,1-N-diethylpentane-1,4-diamine
SMILESCCN(CC)CCCC(C)Nc1ccnc(COc2ccccc2Cl)c1
InChIInChI=1S/C21H30ClN3O/c1-4-25(5-2)14-8-9-17(3)24-18-12-13-23-19(15-18)16-26-21-11-7-6-10-20(21)22/h6-7,10-13,15,17H,4-5,8-9,14,16H2,1-3H3,(H,23,24)
InChIKeyZMECDMSMWDPDRO-UHFFFAOYSA-N
XLogP5.24
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.94
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-N-[2-[(2-chlorophenoxy)methyl]-4-pyridinyl]-1-N,1-N-diethylpentane-1,4-diamine with MolForge

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Related Compounds

3-Chloro-4-(2-pyridylmethoxy)aniline
CID 16781212
N-(6-chlorophenoxyhexyl)-N'cyano-N''-4-pyridylguanidine
CID 9947634
3-[[(2S)-azetidin-2-yl]methoxy]-2-chloropyridine
CID 10488208
1-(2-(2-Chlorophenoxy)pyridin-3-yl)piperazine
CID 46230818
(2S)-1-[(6-chloro-3-pyridinyl)oxy]-N-methylpropan-2-amine
CID 9877669
(2R)-1-[(6-chloro-3-pyridinyl)oxy]-N-methylpropan-2-amine
CID 9942434
(2S)-1-[(6-chloro-3-pyridinyl)oxy]propan-2-amine
CID 9964291
(2S)-1-[(6-chloro-3-pyridinyl)oxy]butan-2-amine
CID 12112027
3-[[(2R)-azetidin-2-yl]methoxy]-2-chloropyridine
CID 21345167
2-[(2-Chlorophenoxy)methyl]pyridine
CID 25349029
2-((2-Chloro-4-nitrophenoxy)methyl)pyridine
CID 17469433
4-(2,4-dichlorophenoxy)-N-(2-pyridin-2-ylethyl)butanamide
CID 2537297

Frequently Asked Questions

What is the IUPAC name of 4-N-[2-[(2-chlorophenoxy)methyl]-4-pyridinyl]-1-N,1-N-diethylpentane-1,4-diamine?
The IUPAC name of 4-N-[2-[(2-chlorophenoxy)methyl]-4-pyridinyl]-1-N,1-N-diethylpentane-1,4-diamine (CID 71461653) is 4-N-[2-[(2-chlorophenoxy)methyl]-4-pyridinyl]-1-N,1-N-diethylpentane-1,4-diamine.
What is the SMILES notation for 4-N-[2-[(2-chlorophenoxy)methyl]-4-pyridinyl]-1-N,1-N-diethylpentane-1,4-diamine?
The canonical SMILES for 4-N-[2-[(2-chlorophenoxy)methyl]-4-pyridinyl]-1-N,1-N-diethylpentane-1,4-diamine is CCN(CC)CCCC(C)Nc1ccnc(COc2ccccc2Cl)c1.
What is the InChIKey of 4-N-[2-[(2-chlorophenoxy)methyl]-4-pyridinyl]-1-N,1-N-diethylpentane-1,4-diamine?
The InChIKey is ZMECDMSMWDPDRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30ClN3O/c1-4-25(5-2)14-8-9-17(3)24-18-12-13-23-19(15-18)16-26-21-11-7-6-10-20(21)22/h6-7,10-13,15,17H,4-5,8-9,14,16H2,1-3H3,(H,23,24).
What are the key properties of 4-N-[2-[(2-chlorophenoxy)methyl]-4-pyridinyl]-1-N,1-N-diethylpentane-1,4-diamine?
4-N-[2-[(2-chlorophenoxy)methyl]-4-pyridinyl]-1-N,1-N-diethylpentane-1,4-diamine has a molecular weight of 375.94 g/mol, XLogP of 5.24, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-[(2-chlorophenoxy)methyl]-4-pyridinyl]-1-N,1-N-diethylpentane-1,4-diamine is sourced from PubChem (CID 71461653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).