tert-butyl N-[2-[(2-chloro-5-nitrophenyl)carbamoylamino]ethyl]carbamate

C14H19ClN4O5 — CID 108864398

IUPACtert-butyl N-[2-[(2-chloro-5-nitrophenyl)carbamoylamino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNC(=O)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C14H19ClN4O5/c1-14(2,3)24-13(21)17-7-6-16-12(20)18-11-8-9(19(22)23)4-5-10(11)15/h4-5,8H,6-7H2,1-3H3,(H,17,21)(H2,16,18,20)
InChIKeyVEQTZPIDZXWDCI-UHFFFAOYSA-N
MW358.78 g/mol
LogP2.89
Rot. Bonds5

About tert-butyl N-[2-[(2-chloro-5-nitrophenyl)carbamoylamino]ethyl]carbamate

tert-butyl N-[2-[(2-chloro-5-nitrophenyl)carbamoylamino]ethyl]carbamate (PubChem CID 108864398) has the molecular formula C14H19ClN4O5 and a molecular weight of 358.78 g/mol. Its IUPAC name is tert-butyl N-[2-[(2-chloro-5-nitrophenyl)carbamoylamino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(2-chloro-5-nitrophenyl)carbamoylamino]ethyl]carbamate
PubChem CID108864398
Molecular FormulaC14H19ClN4O5
Molecular Weight358.78 g/mol
Exact Mass358.10
IUPAC Nametert-butyl N-[2-[(2-chloro-5-nitrophenyl)carbamoylamino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNC(=O)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C14H19ClN4O5/c1-14(2,3)24-13(21)17-7-6-16-12(20)18-11-8-9(19(22)23)4-5-10(11)15/h4-5,8H,6-7H2,1-3H3,(H,17,21)(H2,16,18,20)
InChIKeyVEQTZPIDZXWDCI-UHFFFAOYSA-N
XLogP2.89
TPSA122.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.78
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl N-[2-[(2-chloro-5-nitrophenyl)carbamoylamino]ethyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-(2-chloro-5-nitrophenyl)carbamate
CID 58553070
tert-butyl N-[2-[(2-chloro-4-nitrophenyl)carbamothioylamino]ethyl]carbamate
CID 84551522
1-(2-chloro-5-nitrophenyl)-3-(2,2,2-trifluoroethyl)urea
CID 116655175
1-(2-chloro-5-nitrophenyl)-3-[3-(2,6-dimethylphenoxy)propyl]urea
CID 108881637
tert-butyl N-[2-[2-(difluoromethyl)-4-nitroanilino]ethyl]carbamate
CID 104933126
tert-butyl N-[3-[4-[(2-chloro-5-nitrobenzoyl)amino]anilino]propyl]carbamate
CID 139962956
tert-butyl N-[2-(2-cyano-4-nitroanilino)ethyl]carbamate
CID 103628271
ethyl N-(2-chloro-5-nitrophenyl)carbamate
CID 766427
1-(2-chloro-5-nitrophenyl)-3-[2-(3-chlorophenyl)ethyl]urea
CID 108901382
1-(2-chloro-5-nitrophenyl)-3-[(4-ethoxyphenyl)methyl]urea
CID 108884373
1-(2,5-dichlorophenyl)-3-(2-methyl-5-nitrophenyl)urea
CID 5122789
N-(2-chloro-5-nitrophenyl)propanamide
CID 4280315

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(2-chloro-5-nitrophenyl)carbamoylamino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(2-chloro-5-nitrophenyl)carbamoylamino]ethyl]carbamate (CID 108864398) is tert-butyl N-[2-[(2-chloro-5-nitrophenyl)carbamoylamino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(2-chloro-5-nitrophenyl)carbamoylamino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(2-chloro-5-nitrophenyl)carbamoylamino]ethyl]carbamate is CC(C)(C)OC(=O)NCCNC(=O)Nc1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of tert-butyl N-[2-[(2-chloro-5-nitrophenyl)carbamoylamino]ethyl]carbamate?
The InChIKey is VEQTZPIDZXWDCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN4O5/c1-14(2,3)24-13(21)17-7-6-16-12(20)18-11-8-9(19(22)23)4-5-10(11)15/h4-5,8H,6-7H2,1-3H3,(H,17,21)(H2,16,18,20).
What are the key properties of tert-butyl N-[2-[(2-chloro-5-nitrophenyl)carbamoylamino]ethyl]carbamate?
tert-butyl N-[2-[(2-chloro-5-nitrophenyl)carbamoylamino]ethyl]carbamate has a molecular weight of 358.78 g/mol, XLogP of 2.89, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(2-chloro-5-nitrophenyl)carbamoylamino]ethyl]carbamate is sourced from PubChem (CID 108864398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).