Acetic acid, 2-(N,N-bis(2-chloroethyl)aminophenyl)-, octadecyl ester

C30H51Cl2NO2 — CID 47882

IUPACoctadecyl 2-[4-[bis(2-chloroethyl)amino]phenyl]acetate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)CC1=CC=C(C=C1)N(CCCl)CCCl
InChIInChI=1S/C30H51Cl2NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26-35-30(34)27-28-18-20-29(21-19-28)33(24-22-31)25-23-32/h18-21H,2-17,22-27H2,1H3
InChIKeyXHDQZPFSXMCVDF-UHFFFAOYSA-N
MW528.60 g/mol
LogP11.80
Rot. Bonds25

About Acetic acid, 2-(N,N-bis(2-chloroethyl)aminophenyl)-, octadecyl ester

Acetic acid, 2-(N,N-bis(2-chloroethyl)aminophenyl)-, octadecyl ester (PubChem CID 47882) has the molecular formula C30H51Cl2NO2 and a molecular weight of 528.60 g/mol. Its IUPAC name is octadecyl 2-[4-[bis(2-chloroethyl)amino]phenyl]acetate.

Molecular Properties

Compound NameAcetic acid, 2-(N,N-bis(2-chloroethyl)aminophenyl)-, octadecyl ester
PubChem CID47882
Molecular FormulaC30H51Cl2NO2
Molecular Weight528.60 g/mol
Exact Mass527.33
IUPAC Nameoctadecyl 2-[4-[bis(2-chloroethyl)amino]phenyl]acetate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)CC1=CC=C(C=C1)N(CCCl)CCCl
InChIInChI=1S/C30H51Cl2NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26-35-30(34)27-28-18-20-29(21-19-28)33(24-22-31)25-23-32/h18-21H,2-17,22-27H2,1H3
InChIKeyXHDQZPFSXMCVDF-UHFFFAOYSA-N
XLogP11.80
TPSA29.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds25
Heavy Atoms35
Complexity463

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.60
LogP ≤ 511.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

Chlorambucil
CID 2708
4-(Bis(2-chloroethyl)amino)benzeneacetic acid
CID 25306
Hydrocinnamic acid, m-(bis(2-chloroethyl)amino)-
CID 20246
4-(Bis(2-chloroethyl)amino)benzenepropanoic acid
CID 23198
Pyruvic acid, 3-(p-(bis(2-chloroethyl)amino)phenyl)-
CID 96022
Benzenepentanoic acid, 4-(bis(2-chloroethyl)amino)-
CID 96446
chlorambucil sodium salt
CID 23691982
Methyl 2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate
CID 421441
CID 6918992
CID 6918992
2-(Diethylamino)ethyl 1-(4-pyrrolidin-1-ylphenyl)cyclopentane-1-carboxylate;hydrochloride
CID 45261250
chlorambucil N-oxide
CID 83854
Benzenebutanal, 4-[bis(2-chloroethyl)amino]-
CID 283429

Frequently Asked Questions

What is the IUPAC name of Acetic acid, 2-(N,N-bis(2-chloroethyl)aminophenyl)-, octadecyl ester?
The IUPAC name of Acetic acid, 2-(N,N-bis(2-chloroethyl)aminophenyl)-, octadecyl ester (CID 47882) is octadecyl 2-[4-[bis(2-chloroethyl)amino]phenyl]acetate.
What is the SMILES notation for Acetic acid, 2-(N,N-bis(2-chloroethyl)aminophenyl)-, octadecyl ester?
The canonical SMILES for Acetic acid, 2-(N,N-bis(2-chloroethyl)aminophenyl)-, octadecyl ester is CCCCCCCCCCCCCCCCCCOC(=O)CC1=CC=C(C=C1)N(CCCl)CCCl.
What is the InChIKey of Acetic acid, 2-(N,N-bis(2-chloroethyl)aminophenyl)-, octadecyl ester?
The InChIKey is XHDQZPFSXMCVDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H51Cl2NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26-35-30(34)27-28-18-20-29(21-19-28)33(24-22-31)25-23-32/h18-21H,2-17,22-27H2,1H3.
What are the key properties of Acetic acid, 2-(N,N-bis(2-chloroethyl)aminophenyl)-, octadecyl ester?
Acetic acid, 2-(N,N-bis(2-chloroethyl)aminophenyl)-, octadecyl ester has a molecular weight of 528.60 g/mol, XLogP of 11.80, 25 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for Acetic acid, 2-(N,N-bis(2-chloroethyl)aminophenyl)-, octadecyl ester is sourced from PubChem (CID 47882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).