methyl 3-[4-[bis(2-chloroethyl)amino]-2-methylphenyl]-3-(ethoxycarbonylamino)propanoate

C18H26Cl2N2O4 — CID 118276611

IUPACmethyl 3-[4-[bis(2-chloroethyl)amino]-2-methylphenyl]-3-(ethoxycarbonylamino)propanoate
SMILESCCOC(=O)NC(CC(=O)OC)c1ccc(N(CCCl)CCCl)cc1C
InChIInChI=1S/C18H26Cl2N2O4/c1-4-26-18(24)21-16(12-17(23)25-3)15-6-5-14(11-13(15)2)22(9-7-19)10-8-20/h5-6,11,16H,4,7-10,12H2,1-3H3,(H,21,24)
InChIKeyQAMPHGWZDVTGOV-UHFFFAOYSA-N
MW405.32 g/mol
LogP3.63
Rot. Bonds10

About methyl 3-[4-[bis(2-chloroethyl)amino]-2-methylphenyl]-3-(ethoxycarbonylamino)propanoate

methyl 3-[4-[bis(2-chloroethyl)amino]-2-methylphenyl]-3-(ethoxycarbonylamino)propanoate (PubChem CID 118276611) has the molecular formula C18H26Cl2N2O4 and a molecular weight of 405.32 g/mol. Its IUPAC name is methyl 3-[4-[bis(2-chloroethyl)amino]-2-methylphenyl]-3-(ethoxycarbonylamino)propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[bis(2-chloroethyl)amino]-2-methylphenyl]-3-(ethoxycarbonylamino)propanoate
PubChem CID118276611
Molecular FormulaC18H26Cl2N2O4
Molecular Weight405.32 g/mol
Exact Mass404.13
IUPAC Namemethyl 3-[4-[bis(2-chloroethyl)amino]-2-methylphenyl]-3-(ethoxycarbonylamino)propanoate
SMILESCCOC(=O)NC(CC(=O)OC)c1ccc(N(CCCl)CCCl)cc1C
InChIInChI=1S/C18H26Cl2N2O4/c1-4-26-18(24)21-16(12-17(23)25-3)15-6-5-14(11-13(15)2)22(9-7-19)10-8-20/h5-6,11,16H,4,7-10,12H2,1-3H3,(H,21,24)
InChIKeyQAMPHGWZDVTGOV-UHFFFAOYSA-N
XLogP3.63
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.32
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Methyl 2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate
CID 421441
(3S)-3-amino-4-[5-[bis(2-chloroethyl)amino]-2-methylphenyl]butanoic acid
CID 118276683
beta-Alanine, 3-(p-(bis(2-chloroethyl)amino)phenyl)-
CID 16052
Melphalan ethyl ester hydrochloride
CID 88119
3-Amino-3-{3-[bis(2-chloroethyl)amino]phenyl}propanoic acid
CID 239393
2-(2,5-dioxopyrrol-1-yl)ethyl (2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 53230827
DL-Phenylalanine, N-acetyl-4-(bis(2-chloroethyl)amino)-, compd. with 2-aminoethanol (1:1)
CID 3042770
DL-Phenylalanine, 4-(bis(2-chloroethyl)amino)-N-(1-oxohexyl)-, compd. with 2-aminoethanol (1:1)
CID 3042771
DL-Phenylalanine, 4-(bis(2-chloroethyl)amino)-N-(1-oxononyl)-, compd. with 2-aminoethanol (1:1)
CID 3042773
DL-Phenylalanine, 4-(bis(2-chloroethyl)amino)-N-(1-oxodecyl)-, compd. with 2-aminoethanol (1:1)
CID 3042775
DL-Phenylalanine, 4-(bis(2-chloroethyl)amino)-N-((1-methylpropoxy)carbonyl)-, compd. with 2-aminoethanol (1:1)
CID 3042781
Leucylmelphalan ethyl ester hydrochloride
CID 3048642

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[bis(2-chloroethyl)amino]-2-methylphenyl]-3-(ethoxycarbonylamino)propanoate?
The IUPAC name of methyl 3-[4-[bis(2-chloroethyl)amino]-2-methylphenyl]-3-(ethoxycarbonylamino)propanoate (CID 118276611) is methyl 3-[4-[bis(2-chloroethyl)amino]-2-methylphenyl]-3-(ethoxycarbonylamino)propanoate.
What is the SMILES notation for methyl 3-[4-[bis(2-chloroethyl)amino]-2-methylphenyl]-3-(ethoxycarbonylamino)propanoate?
The canonical SMILES for methyl 3-[4-[bis(2-chloroethyl)amino]-2-methylphenyl]-3-(ethoxycarbonylamino)propanoate is CCOC(=O)NC(CC(=O)OC)c1ccc(N(CCCl)CCCl)cc1C.
What is the InChIKey of methyl 3-[4-[bis(2-chloroethyl)amino]-2-methylphenyl]-3-(ethoxycarbonylamino)propanoate?
The InChIKey is QAMPHGWZDVTGOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26Cl2N2O4/c1-4-26-18(24)21-16(12-17(23)25-3)15-6-5-14(11-13(15)2)22(9-7-19)10-8-20/h5-6,11,16H,4,7-10,12H2,1-3H3,(H,21,24).
What are the key properties of methyl 3-[4-[bis(2-chloroethyl)amino]-2-methylphenyl]-3-(ethoxycarbonylamino)propanoate?
methyl 3-[4-[bis(2-chloroethyl)amino]-2-methylphenyl]-3-(ethoxycarbonylamino)propanoate has a molecular weight of 405.32 g/mol, XLogP of 3.63, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[bis(2-chloroethyl)amino]-2-methylphenyl]-3-(ethoxycarbonylamino)propanoate is sourced from PubChem (CID 118276611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).