2-[[2-(dimethylamino)phenyl]carbamoyloxy]ethyl N-[2-(dimethylamino)phenyl]carbamate;hydrochloride

C20H27ClN4O4 — CID 54599742

IUPAC2-[[2-(dimethylamino)phenyl]carbamoyloxy]ethyl N-[2-(dimethylamino)phenyl]carbamate;hydrochloride
SMILESCN(C)c1ccccc1NC(=O)OCCOC(=O)Nc1ccccc1N(C)C.Cl
InChIInChI=1S/C20H26N4O4.ClH/c1-23(2)17-11-7-5-9-15(17)21-19(25)27-13-14-28-20(26)22-16-10-6-8-12-18(16)24(3)4;/h5-12H,13-14H2,1-4H3,(H,21,25)(H,22,26);1H
InChIKeyOKSZMCTWFBZOFX-UHFFFAOYSA-N
MW422.91 g/mol
LogP4.04
Rot. Bonds7

About 2-[[2-(dimethylamino)phenyl]carbamoyloxy]ethyl N-[2-(dimethylamino)phenyl]carbamate;hydrochloride

2-[[2-(dimethylamino)phenyl]carbamoyloxy]ethyl N-[2-(dimethylamino)phenyl]carbamate;hydrochloride (PubChem CID 54599742) has the molecular formula C20H27ClN4O4 and a molecular weight of 422.91 g/mol. Its IUPAC name is 2-[[2-(dimethylamino)phenyl]carbamoyloxy]ethyl N-[2-(dimethylamino)phenyl]carbamate;hydrochloride.

Molecular Properties

Compound Name2-[[2-(dimethylamino)phenyl]carbamoyloxy]ethyl N-[2-(dimethylamino)phenyl]carbamate;hydrochloride
PubChem CID54599742
Molecular FormulaC20H27ClN4O4
Molecular Weight422.91 g/mol
Exact Mass422.17
IUPAC Name2-[[2-(dimethylamino)phenyl]carbamoyloxy]ethyl N-[2-(dimethylamino)phenyl]carbamate;hydrochloride
SMILESCN(C)c1ccccc1NC(=O)OCCOC(=O)Nc1ccccc1N(C)C.Cl
InChIInChI=1S/C20H26N4O4.ClH/c1-23(2)17-11-7-5-9-15(17)21-19(25)27-13-14-28-20(26)22-16-10-6-8-12-18(16)24(3)4;/h5-12H,13-14H2,1-4H3,(H,21,25)(H,22,26);1H
InChIKeyOKSZMCTWFBZOFX-UHFFFAOYSA-N
XLogP4.04
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.91
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[2-(dimethylamino)anilino]-2-oxoacetate
CID 106760603
methyl (2S)-2-[[2-(dimethylamino)phenyl]carbamoyl]butanoate
CID 99801098
methyl (2R)-2-[[2-(dimethylamino)phenyl]carbamoyl]butanoate
CID 99801099
[2-(dimethylamino)phenyl]carbamoyl 2-chloro-N-methoxyethanimidate
CID 173458164
N-[2-(dimethylamino)phenyl]-2-methoxy-2-methylpropanamide
CID 103028880
N-[2-(dimethylamino)phenyl]-2-methoxypropanamide
CID 47305682
1-[2-(dimethylamino)phenyl]-3-(2-ethoxyethyl)urea
CID 47248219
2-[2-[2-(dimethylamino)anilino]-2-oxoethoxy]acetic acid
CID 61326887
1-[2-(dimethylamino)phenyl]-3-phenylurea
CID 110472237
2-[carboxymethyl-[[2-(dimethylamino)phenyl]carbamoyl]amino]acetic acid
CID 106760414
1-(aminomethyl)-N-[2-(dimethylamino)phenyl]cyclopropane-1-carboxamide
CID 113312782
2-amino-N-[2-(dimethylamino)phenyl]-3-phenylpropanamide
CID 43710155

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(dimethylamino)phenyl]carbamoyloxy]ethyl N-[2-(dimethylamino)phenyl]carbamate;hydrochloride?
The IUPAC name of 2-[[2-(dimethylamino)phenyl]carbamoyloxy]ethyl N-[2-(dimethylamino)phenyl]carbamate;hydrochloride (CID 54599742) is 2-[[2-(dimethylamino)phenyl]carbamoyloxy]ethyl N-[2-(dimethylamino)phenyl]carbamate;hydrochloride.
What is the SMILES notation for 2-[[2-(dimethylamino)phenyl]carbamoyloxy]ethyl N-[2-(dimethylamino)phenyl]carbamate;hydrochloride?
The canonical SMILES for 2-[[2-(dimethylamino)phenyl]carbamoyloxy]ethyl N-[2-(dimethylamino)phenyl]carbamate;hydrochloride is CN(C)c1ccccc1NC(=O)OCCOC(=O)Nc1ccccc1N(C)C.Cl.
What is the InChIKey of 2-[[2-(dimethylamino)phenyl]carbamoyloxy]ethyl N-[2-(dimethylamino)phenyl]carbamate;hydrochloride?
The InChIKey is OKSZMCTWFBZOFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O4.ClH/c1-23(2)17-11-7-5-9-15(17)21-19(25)27-13-14-28-20(26)22-16-10-6-8-12-18(16)24(3)4;/h5-12H,13-14H2,1-4H3,(H,21,25)(H,22,26);1H.
What are the key properties of 2-[[2-(dimethylamino)phenyl]carbamoyloxy]ethyl N-[2-(dimethylamino)phenyl]carbamate;hydrochloride?
2-[[2-(dimethylamino)phenyl]carbamoyloxy]ethyl N-[2-(dimethylamino)phenyl]carbamate;hydrochloride has a molecular weight of 422.91 g/mol, XLogP of 4.04, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(dimethylamino)phenyl]carbamoyloxy]ethyl N-[2-(dimethylamino)phenyl]carbamate;hydrochloride is sourced from PubChem (CID 54599742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).