2-(diethylamino)ethyl (2S)-2-acetamido-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate;hydrobromide

C21H34BrCl2N3O3 — CID 24764498

IUPAC2-(diethylamino)ethyl (2S)-2-acetamido-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate;hydrobromide
SMILESBr.CCN(CC)CCOC(=O)[C@H](Cc1ccc(N(CCCl)CCCl)cc1)NC(C)=O
InChIInChI=1S/C21H33Cl2N3O3.BrH/c1-4-25(5-2)14-15-29-21(28)20(24-17(3)27)16-18-6-8-19(9-7-18)26(12-10-22)13-11-23;/h6-9,20H,4-5,10-16H2,1-3H3,(H,24,27);1H/t20-;/m0./s1
InChIKeyZNQZBAMKFJJPBB-BDQAORGHSA-N
MW527.33 g/mol
LogP3.48
Rot. Bonds14

About 2-(diethylamino)ethyl (2S)-2-acetamido-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate;hydrobromide

2-(diethylamino)ethyl (2S)-2-acetamido-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate;hydrobromide (PubChem CID 24764498) has the molecular formula C21H34BrCl2N3O3 and a molecular weight of 527.33 g/mol. Its IUPAC name is 2-(diethylamino)ethyl (2S)-2-acetamido-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate;hydrobromide.

Molecular Properties

Compound Name2-(diethylamino)ethyl (2S)-2-acetamido-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate;hydrobromide
PubChem CID24764498
Molecular FormulaC21H34BrCl2N3O3
Molecular Weight527.33 g/mol
Exact Mass525.12
IUPAC Name2-(diethylamino)ethyl (2S)-2-acetamido-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate;hydrobromide
SMILESBr.CCN(CC)CCOC(=O)[C@H](Cc1ccc(N(CCCl)CCCl)cc1)NC(C)=O
InChIInChI=1S/C21H33Cl2N3O3.BrH/c1-4-25(5-2)14-15-29-21(28)20(24-17(3)27)16-18-6-8-19(9-7-18)26(12-10-22)13-11-23;/h6-9,20H,4-5,10-16H2,1-3H3,(H,24,27);1H/t20-;/m0./s1
InChIKeyZNQZBAMKFJJPBB-BDQAORGHSA-N
XLogP3.48
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.33
LogP ≤ 53.48
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

ethyl 2-[[2-acetamido-3-(4-aminophenyl)propanoyl]amino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate;hydrochloride
CID 21144855
ethyl (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate
CID 21144646
ethyl (2S)-2-[(2-aminoacetyl)amino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate;hydrobromide
CID 3052146
ethyl (2S)-2-[[(2S)-2-acetamido-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]-4-methylpentanoate
CID 21117006
ethyl (2S)-2-[[(2S)-2-acetamido-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]-3-methylbutanoate
CID 44563716
ethyl (2S)-2-[[(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]-3-phenylpropanoate
CID 10412877
ethyl (2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10765222
1,1-dideuterioethyl 2-[[2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]-3-(4-fluorophenyl)propanoate
CID 162497015
ethyl 2-acetamido-3-[4-(chloromethyl)phenyl]propanoate
CID 14701760
ethyl (2S)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate
CID 24832845
ethyl 2-[[2-amino-3-[4-[(2-chloro-1,1-dideuterioethyl)-(2-chloroethyl)amino]phenyl]propanoyl]amino]-3-(4-fluorophenyl)propanoate
CID 162496996
propyl 2-acetamido-3-phenylpropanoate
CID 3917469

Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)ethyl (2S)-2-acetamido-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate;hydrobromide?
The IUPAC name of 2-(diethylamino)ethyl (2S)-2-acetamido-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate;hydrobromide (CID 24764498) is 2-(diethylamino)ethyl (2S)-2-acetamido-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate;hydrobromide.
What is the SMILES notation for 2-(diethylamino)ethyl (2S)-2-acetamido-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate;hydrobromide?
The canonical SMILES for 2-(diethylamino)ethyl (2S)-2-acetamido-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate;hydrobromide is Br.CCN(CC)CCOC(=O)[C@H](Cc1ccc(N(CCCl)CCCl)cc1)NC(C)=O.
What is the InChIKey of 2-(diethylamino)ethyl (2S)-2-acetamido-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate;hydrobromide?
The InChIKey is ZNQZBAMKFJJPBB-BDQAORGHSA-N. The full InChI is InChI=1S/C21H33Cl2N3O3.BrH/c1-4-25(5-2)14-15-29-21(28)20(24-17(3)27)16-18-6-8-19(9-7-18)26(12-10-22)13-11-23;/h6-9,20H,4-5,10-16H2,1-3H3,(H,24,27);1H/t20-;/m0./s1.
What are the key properties of 2-(diethylamino)ethyl (2S)-2-acetamido-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate;hydrobromide?
2-(diethylamino)ethyl (2S)-2-acetamido-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate;hydrobromide has a molecular weight of 527.33 g/mol, XLogP of 3.48, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)ethyl (2S)-2-acetamido-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate;hydrobromide is sourced from PubChem (CID 24764498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).