iodomethyl N-benzoyl-N-[tert-butyl-(4-chlorobenzoyl)amino]carbamate

C20H20ClIN2O4 — CID 70215513

IUPACiodomethyl N-benzoyl-N-[tert-butyl-(4-chlorobenzoyl)amino]carbamate
SMILESCC(C)(C)N(C(=O)c1ccc(Cl)cc1)N(C(=O)OCI)C(=O)c1ccccc1
InChIInChI=1S/C20H20ClIN2O4/c1-20(2,3)24(18(26)15-9-11-16(21)12-10-15)23(19(27)28-13-22)17(25)14-7-5-4-6-8-14/h4-12H,13H2,1-3H3
InChIKeyKBVRKNYQHDEPBH-UHFFFAOYSA-N
MW514.75 g/mol
LogP5.17
Rot. Bonds3

About iodomethyl N-benzoyl-N-[tert-butyl-(4-chlorobenzoyl)amino]carbamate

iodomethyl N-benzoyl-N-[tert-butyl-(4-chlorobenzoyl)amino]carbamate (PubChem CID 70215513) has the molecular formula C20H20ClIN2O4 and a molecular weight of 514.75 g/mol. Its IUPAC name is iodomethyl N-benzoyl-N-[tert-butyl-(4-chlorobenzoyl)amino]carbamate.

Molecular Properties

Compound Nameiodomethyl N-benzoyl-N-[tert-butyl-(4-chlorobenzoyl)amino]carbamate
PubChem CID70215513
Molecular FormulaC20H20ClIN2O4
Molecular Weight514.75 g/mol
Exact Mass514.02
IUPAC Nameiodomethyl N-benzoyl-N-[tert-butyl-(4-chlorobenzoyl)amino]carbamate
SMILESCC(C)(C)N(C(=O)c1ccc(Cl)cc1)N(C(=O)OCI)C(=O)c1ccccc1
InChIInChI=1S/C20H20ClIN2O4/c1-20(2,3)24(18(26)15-9-11-16(21)12-10-15)23(19(27)28-13-22)17(25)14-7-5-4-6-8-14/h4-12H,13H2,1-3H3
InChIKeyKBVRKNYQHDEPBH-UHFFFAOYSA-N
XLogP5.17
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.75
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-[[[benzoyl(tert-butyl)amino]-(4-chlorobenzoyl)carbamoyl]oxy-methylamino]-2-oxoethyl] propanoate
CID 91610472
[[benzoyl(tert-butyl)amino]-(4-chlorobenzoyl)carbamoyl]oxymethyl oxolane-3-carboxylate
CID 101170410
N'-tert-butyl-4-chloro-N'-(4-chlorobenzoyl)-N-methylbenzohydrazide
CID 19752746
phenacyl N-(tert-butylamino)-N-(4-chlorobenzoyl)carbamate
CID 173280625
N,N'-diacetyl-4-chloro-N'-(4-chlorobenzoyl)benzohydrazide
CID 3820065
N-tert-butyl-4-chlorobenzohydrazide
CID 15617780
N'-benzoyl-N-tert-butyl-3,5-dichloro-N'-methylbenzohydrazide
CID 19752979
N'-benzoyl-N'-tert-butyl-N-ethylbenzohydrazide
CID 19752906
tert-butyl N-benzyl-N-(4-chlorobenzoyl)carbamate
CID 91938097
N'-benzoyl-N-tert-butyl-N'-ethyl-4-(trifluoromethyl)benzohydrazide
CID 19752997
N-bromo-N-tert-butylbenzamide
CID 141466989
N'-benzoyl-4-chloro-N'-(3-hydroxy-2,2-dimethylpropyl)benzohydrazide
CID 134100624

Frequently Asked Questions

What is the IUPAC name of iodomethyl N-benzoyl-N-[tert-butyl-(4-chlorobenzoyl)amino]carbamate?
The IUPAC name of iodomethyl N-benzoyl-N-[tert-butyl-(4-chlorobenzoyl)amino]carbamate (CID 70215513) is iodomethyl N-benzoyl-N-[tert-butyl-(4-chlorobenzoyl)amino]carbamate.
What is the SMILES notation for iodomethyl N-benzoyl-N-[tert-butyl-(4-chlorobenzoyl)amino]carbamate?
The canonical SMILES for iodomethyl N-benzoyl-N-[tert-butyl-(4-chlorobenzoyl)amino]carbamate is CC(C)(C)N(C(=O)c1ccc(Cl)cc1)N(C(=O)OCI)C(=O)c1ccccc1.
What is the InChIKey of iodomethyl N-benzoyl-N-[tert-butyl-(4-chlorobenzoyl)amino]carbamate?
The InChIKey is KBVRKNYQHDEPBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClIN2O4/c1-20(2,3)24(18(26)15-9-11-16(21)12-10-15)23(19(27)28-13-22)17(25)14-7-5-4-6-8-14/h4-12H,13H2,1-3H3.
What are the key properties of iodomethyl N-benzoyl-N-[tert-butyl-(4-chlorobenzoyl)amino]carbamate?
iodomethyl N-benzoyl-N-[tert-butyl-(4-chlorobenzoyl)amino]carbamate has a molecular weight of 514.75 g/mol, XLogP of 5.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for iodomethyl N-benzoyl-N-[tert-butyl-(4-chlorobenzoyl)amino]carbamate is sourced from PubChem (CID 70215513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).