ethyl N-[[5-chloro-2-[(3-chloro-2-hydroxypropyl)amino]-3-methoxy-6-methylbenzoyl]amino]carbamate

C15H21Cl2N3O5 — CID 168639486

IUPACethyl N-[[5-chloro-2-[(3-chloro-2-hydroxypropyl)amino]-3-methoxy-6-methylbenzoyl]amino]carbamate
SMILESCCOC(=O)NNC(=O)c1c(C)c(Cl)cc(OC)c1NCC(O)CCl
InChIInChI=1S/C15H21Cl2N3O5/c1-4-25-15(23)20-19-14(22)12-8(2)10(17)5-11(24-3)13(12)18-7-9(21)6-16/h5,9,18,21H,4,6-7H2,1-3H3,(H,19,22)(H,20,23)
InChIKeyZUQJCUGLXOVTNM-UHFFFAOYSA-N
MW394.26 g/mol
LogP2.06
Rot. Bonds7

About ethyl N-[[5-chloro-2-[(3-chloro-2-hydroxypropyl)amino]-3-methoxy-6-methylbenzoyl]amino]carbamate

ethyl N-[[5-chloro-2-[(3-chloro-2-hydroxypropyl)amino]-3-methoxy-6-methylbenzoyl]amino]carbamate (PubChem CID 168639486) has the molecular formula C15H21Cl2N3O5 and a molecular weight of 394.26 g/mol. Its IUPAC name is ethyl N-[[5-chloro-2-[(3-chloro-2-hydroxypropyl)amino]-3-methoxy-6-methylbenzoyl]amino]carbamate.

Molecular Properties

Compound Nameethyl N-[[5-chloro-2-[(3-chloro-2-hydroxypropyl)amino]-3-methoxy-6-methylbenzoyl]amino]carbamate
PubChem CID168639486
Molecular FormulaC15H21Cl2N3O5
Molecular Weight394.26 g/mol
Exact Mass393.09
IUPAC Nameethyl N-[[5-chloro-2-[(3-chloro-2-hydroxypropyl)amino]-3-methoxy-6-methylbenzoyl]amino]carbamate
SMILESCCOC(=O)NNC(=O)c1c(C)c(Cl)cc(OC)c1NCC(O)CCl
InChIInChI=1S/C15H21Cl2N3O5/c1-4-25-15(23)20-19-14(22)12-8(2)10(17)5-11(24-3)13(12)18-7-9(21)6-16/h5,9,18,21H,4,6-7H2,1-3H3,(H,19,22)(H,20,23)
InChIKeyZUQJCUGLXOVTNM-UHFFFAOYSA-N
XLogP2.06
TPSA108.92 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.26
LogP ≤ 52.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[[5-chloro-2-[(3-chloro-2-hydroxypropyl)amino]-3-methoxy-6-methylbenzoyl]amino]carbamate?
The IUPAC name of ethyl N-[[5-chloro-2-[(3-chloro-2-hydroxypropyl)amino]-3-methoxy-6-methylbenzoyl]amino]carbamate (CID 168639486) is ethyl N-[[5-chloro-2-[(3-chloro-2-hydroxypropyl)amino]-3-methoxy-6-methylbenzoyl]amino]carbamate.
What is the SMILES notation for ethyl N-[[5-chloro-2-[(3-chloro-2-hydroxypropyl)amino]-3-methoxy-6-methylbenzoyl]amino]carbamate?
The canonical SMILES for ethyl N-[[5-chloro-2-[(3-chloro-2-hydroxypropyl)amino]-3-methoxy-6-methylbenzoyl]amino]carbamate is CCOC(=O)NNC(=O)c1c(C)c(Cl)cc(OC)c1NCC(O)CCl.
What is the InChIKey of ethyl N-[[5-chloro-2-[(3-chloro-2-hydroxypropyl)amino]-3-methoxy-6-methylbenzoyl]amino]carbamate?
The InChIKey is ZUQJCUGLXOVTNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21Cl2N3O5/c1-4-25-15(23)20-19-14(22)12-8(2)10(17)5-11(24-3)13(12)18-7-9(21)6-16/h5,9,18,21H,4,6-7H2,1-3H3,(H,19,22)(H,20,23).
What are the key properties of ethyl N-[[5-chloro-2-[(3-chloro-2-hydroxypropyl)amino]-3-methoxy-6-methylbenzoyl]amino]carbamate?
ethyl N-[[5-chloro-2-[(3-chloro-2-hydroxypropyl)amino]-3-methoxy-6-methylbenzoyl]amino]carbamate has a molecular weight of 394.26 g/mol, XLogP of 2.06, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[[5-chloro-2-[(3-chloro-2-hydroxypropyl)amino]-3-methoxy-6-methylbenzoyl]amino]carbamate is sourced from PubChem (CID 168639486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).