N',N'-bis(2-chloroethyl)-3-(4-methoxyphenyl)pentanediamide

C16H22Cl2N2O3 — CID 53437182

IUPACN',N'-bis(2-chloroethyl)-3-(4-methoxyphenyl)pentanediamide
SMILESCOc1ccc(C(CC(N)=O)CC(=O)N(CCCl)CCCl)cc1
InChIInChI=1S/C16H22Cl2N2O3/c1-23-14-4-2-12(3-5-14)13(10-15(19)21)11-16(22)20(8-6-17)9-7-18/h2-5,13H,6-11H2,1H3,(H2,19,21)
InChIKeyONBKFXMPWKSHAB-UHFFFAOYSA-N
MW361.27 g/mol
LogP2.35
Rot. Bonds10

About N',N'-bis(2-chloroethyl)-3-(4-methoxyphenyl)pentanediamide

N',N'-bis(2-chloroethyl)-3-(4-methoxyphenyl)pentanediamide (PubChem CID 53437182) has the molecular formula C16H22Cl2N2O3 and a molecular weight of 361.27 g/mol. Its IUPAC name is N',N'-bis(2-chloroethyl)-3-(4-methoxyphenyl)pentanediamide.

Molecular Properties

Compound NameN',N'-bis(2-chloroethyl)-3-(4-methoxyphenyl)pentanediamide
PubChem CID53437182
Molecular FormulaC16H22Cl2N2O3
Molecular Weight361.27 g/mol
Exact Mass360.10
IUPAC NameN',N'-bis(2-chloroethyl)-3-(4-methoxyphenyl)pentanediamide
SMILESCOc1ccc(C(CC(N)=O)CC(=O)N(CCCl)CCCl)cc1
InChIInChI=1S/C16H22Cl2N2O3/c1-23-14-4-2-12(3-5-14)13(10-15(19)21)11-16(22)20(8-6-17)9-7-18/h2-5,13H,6-11H2,1H3,(H2,19,21)
InChIKeyONBKFXMPWKSHAB-UHFFFAOYSA-N
XLogP2.35
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.27
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(4-methoxyphenyl)pentanoyl-propylamino]acetic acid
CID 120686453
N-(2-chloroethyl)-N-ethyl-4-methoxybenzamide
CID 63395129
N,N-bis(2-chloroethyl)-1-(4-methoxyphenyl)ethanamine
CID 18416854
(3R)-3-amino-3-(6-methoxynaphthalen-2-yl)propanamide
CID 29060145
N-(2-chloroethyl)-3-(4-methoxyphenyl)-N-(2,2,2-trifluoroethyl)propanamide
CID 107492222
(3R)-5-amino-5-oxo-3-(4-propan-2-yloxyphenyl)pentanoate
CID 6946319
3-iodo-3-(6-methoxynaphthalen-2-yl)propanamide
CID 121344916
5-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-3-(4-methoxyphenyl)pentanamide
CID 3058597
3-(4-methoxyphenyl)pentanedioic acid;3-(4-methoxyphenyl)pentane-1,5-diol
CID 159102179
2-amino-N-[2-(4-methoxyphenoxy)ethyl]-N-methylbutanediamide;hydrochloride
CID 119956088
2-(4-methoxyphenyl)propane-1,3-diamine
CID 20546608
N-(2-amino-2-oxoethyl)-N-ethyl-2-(4-methoxyphenyl)propanamide
CID 119039574

Frequently Asked Questions

What is the IUPAC name of N',N'-bis(2-chloroethyl)-3-(4-methoxyphenyl)pentanediamide?
The IUPAC name of N',N'-bis(2-chloroethyl)-3-(4-methoxyphenyl)pentanediamide (CID 53437182) is N',N'-bis(2-chloroethyl)-3-(4-methoxyphenyl)pentanediamide.
What is the SMILES notation for N',N'-bis(2-chloroethyl)-3-(4-methoxyphenyl)pentanediamide?
The canonical SMILES for N',N'-bis(2-chloroethyl)-3-(4-methoxyphenyl)pentanediamide is COc1ccc(C(CC(N)=O)CC(=O)N(CCCl)CCCl)cc1.
What is the InChIKey of N',N'-bis(2-chloroethyl)-3-(4-methoxyphenyl)pentanediamide?
The InChIKey is ONBKFXMPWKSHAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22Cl2N2O3/c1-23-14-4-2-12(3-5-14)13(10-15(19)21)11-16(22)20(8-6-17)9-7-18/h2-5,13H,6-11H2,1H3,(H2,19,21).
What are the key properties of N',N'-bis(2-chloroethyl)-3-(4-methoxyphenyl)pentanediamide?
N',N'-bis(2-chloroethyl)-3-(4-methoxyphenyl)pentanediamide has a molecular weight of 361.27 g/mol, XLogP of 2.35, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-bis(2-chloroethyl)-3-(4-methoxyphenyl)pentanediamide is sourced from PubChem (CID 53437182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).