ethyl 3-[cyclopropylmethyl-(2-iodo-4-nitrobenzoyl)amino]propanoate

C16H19IN2O5 — CID 60619891

IUPACethyl 3-[cyclopropylmethyl-(2-iodo-4-nitrobenzoyl)amino]propanoate
SMILESCCOC(=O)CCN(CC1CC1)C(=O)c1ccc([N+](=O)[O-])cc1I
InChIInChI=1S/C16H19IN2O5/c1-2-24-15(20)7-8-18(10-11-3-4-11)16(21)13-6-5-12(19(22)23)9-14(13)17/h5-6,9,11H,2-4,7-8,10H2,1H3
InChIKeyVIOUBDVSVSCVAB-UHFFFAOYSA-N
MW446.24 g/mol
LogP3.00
Rot. Bonds8

About ethyl 3-[cyclopropylmethyl-(2-iodo-4-nitrobenzoyl)amino]propanoate

ethyl 3-[cyclopropylmethyl-(2-iodo-4-nitrobenzoyl)amino]propanoate (PubChem CID 60619891) has the molecular formula C16H19IN2O5 and a molecular weight of 446.24 g/mol. Its IUPAC name is ethyl 3-[cyclopropylmethyl-(2-iodo-4-nitrobenzoyl)amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[cyclopropylmethyl-(2-iodo-4-nitrobenzoyl)amino]propanoate
PubChem CID60619891
Molecular FormulaC16H19IN2O5
Molecular Weight446.24 g/mol
Exact Mass446.03
IUPAC Nameethyl 3-[cyclopropylmethyl-(2-iodo-4-nitrobenzoyl)amino]propanoate
SMILESCCOC(=O)CCN(CC1CC1)C(=O)c1ccc([N+](=O)[O-])cc1I
InChIInChI=1S/C16H19IN2O5/c1-2-24-15(20)7-8-18(10-11-3-4-11)16(21)13-6-5-12(19(22)23)9-14(13)17/h5-6,9,11H,2-4,7-8,10H2,1H3
InChIKeyVIOUBDVSVSCVAB-UHFFFAOYSA-N
XLogP3.00
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.24
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 3-[cyclopropylmethyl-(2-iodo-4-nitrobenzoyl)amino]propanoate 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

ethyl 2-[ethyl-(2-iodo-5-nitrobenzoyl)amino]acetate
CID 61073740
ethyl 3-[cyclopropylmethyl-(5-sulfamoylfuran-2-carbonyl)amino]propanoate
CID 51099918
ethyl 1-(2-iodo-5-nitrobenzoyl)piperidine-4-carboxylate
CID 39715932
2-iodo-5-nitro-N,N-dipropylbenzamide
CID 43317576
1,3-dinitrobenzene;ethyl butanoate
CID 174738528
N-(cyclobutylmethyl)-N-ethyl-2-(methylamino)-5-nitrobenzamide
CID 107401291
N-[(3,4-difluorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-2-iodo-4-nitrobenzamide
CID 60622808
5-amino-N-(cyclopropylmethyl)-N-ethyl-2-nitrobenzamide
CID 63939918
ethyl 2-iodo-5-nitrobenzoate;2-iodo-5-nitrobenzoic acid
CID 158664994
(2-iodo-4-nitrophenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119542385
2,3-dichloro-N-(cyclopropylmethyl)-N-ethyl-5-nitrobenzamide
CID 107188914
3-[(2-iodo-4-nitrobenzoyl)-methylamino]-2-methylpropanoic acid
CID 119227998

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[cyclopropylmethyl-(2-iodo-4-nitrobenzoyl)amino]propanoate?
The IUPAC name of ethyl 3-[cyclopropylmethyl-(2-iodo-4-nitrobenzoyl)amino]propanoate (CID 60619891) is ethyl 3-[cyclopropylmethyl-(2-iodo-4-nitrobenzoyl)amino]propanoate.
What is the SMILES notation for ethyl 3-[cyclopropylmethyl-(2-iodo-4-nitrobenzoyl)amino]propanoate?
The canonical SMILES for ethyl 3-[cyclopropylmethyl-(2-iodo-4-nitrobenzoyl)amino]propanoate is CCOC(=O)CCN(CC1CC1)C(=O)c1ccc([N+](=O)[O-])cc1I.
What is the InChIKey of ethyl 3-[cyclopropylmethyl-(2-iodo-4-nitrobenzoyl)amino]propanoate?
The InChIKey is VIOUBDVSVSCVAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19IN2O5/c1-2-24-15(20)7-8-18(10-11-3-4-11)16(21)13-6-5-12(19(22)23)9-14(13)17/h5-6,9,11H,2-4,7-8,10H2,1H3.
What are the key properties of ethyl 3-[cyclopropylmethyl-(2-iodo-4-nitrobenzoyl)amino]propanoate?
ethyl 3-[cyclopropylmethyl-(2-iodo-4-nitrobenzoyl)amino]propanoate has a molecular weight of 446.24 g/mol, XLogP of 3.00, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[cyclopropylmethyl-(2-iodo-4-nitrobenzoyl)amino]propanoate is sourced from PubChem (CID 60619891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).