2-[cyclopropyl-[[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methyl]amino]-N-(2-methoxy-4-nitrophenyl)acetamide

C21H25N3O5 — CID 37380628

IUPAC2-[cyclopropyl-[[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methyl]amino]-N-(2-methoxy-4-nitrophenyl)acetamide
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)CN(Cc1ccc([C@H]2C[C@@H]2C)o1)C1CC1
InChIInChI=1S/C21H25N3O5/c1-13-9-17(13)19-8-6-16(29-19)11-23(14-3-4-14)12-21(25)22-18-7-5-15(24(26)27)10-20(18)28-2/h5-8,10,13-14,17H,3-4,9,11-12H2,1-2H3,(H,22,25)/t13-,17-/m0/s1
InChIKeyFTHMIWBXOONQSS-GUYCJALGSA-N
MW399.45 g/mol
LogP3.92
Rot. Bonds9

About 2-[cyclopropyl-[[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methyl]amino]-N-(2-methoxy-4-nitrophenyl)acetamide

2-[cyclopropyl-[[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methyl]amino]-N-(2-methoxy-4-nitrophenyl)acetamide (PubChem CID 37380628) has the molecular formula C21H25N3O5 and a molecular weight of 399.45 g/mol. Its IUPAC name is 2-[cyclopropyl-[[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methyl]amino]-N-(2-methoxy-4-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[cyclopropyl-[[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methyl]amino]-N-(2-methoxy-4-nitrophenyl)acetamide
PubChem CID37380628
Molecular FormulaC21H25N3O5
Molecular Weight399.45 g/mol
Exact Mass399.18
IUPAC Name2-[cyclopropyl-[[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methyl]amino]-N-(2-methoxy-4-nitrophenyl)acetamide
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)CN(Cc1ccc([C@H]2C[C@@H]2C)o1)C1CC1
InChIInChI=1S/C21H25N3O5/c1-13-9-17(13)19-8-6-16(29-19)11-23(14-3-4-14)12-21(25)22-18-7-5-15(24(26)27)10-20(18)28-2/h5-8,10,13-14,17H,3-4,9,11-12H2,1-2H3,(H,22,25)/t13-,17-/m0/s1
InChIKeyFTHMIWBXOONQSS-GUYCJALGSA-N
XLogP3.92
TPSA97.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[cyclopropyl(2-hydroxyethyl)amino]-N-(2-methoxy-4-nitrophenyl)acetamide
CID 60510266
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[cyclopropyl-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]amino]acetamide
CID 47030294
N-(2,5-dimethoxyphenyl)-2-[methyl-[[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]methyl]amino]acetamide
CID 40882664
N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[cyclopropyl-[[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]methyl]amino]acetamide
CID 129421681
N-(2-methoxy-4-nitrophenyl)-2-piperidin-4-ylacetamide
CID 61029592
2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-N-(2-methoxy-4-nitrophenyl)acetamide
CID 7966759
2-(azepan-1-ium-1-yl)-N-(2-methoxy-4-nitrophenyl)acetamide
CID 8025227
1-cyclopropyl-3-(2-methoxy-4-nitrophenyl)urea
CID 108887567
2-(ethylamino)-N-(2-methoxy-4-nitrophenyl)acetamide
CID 60641116
methyl 4-(2-methoxy-4-nitroanilino)-4-oxobutanoate
CID 54781631
2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-N-(2-methoxy-4-nitrophenyl)acetamide
CID 8900035
3-[cyclopropyl(2-hydroxyethyl)amino]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 60510599

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropyl-[[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methyl]amino]-N-(2-methoxy-4-nitrophenyl)acetamide?
The IUPAC name of 2-[cyclopropyl-[[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methyl]amino]-N-(2-methoxy-4-nitrophenyl)acetamide (CID 37380628) is 2-[cyclopropyl-[[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methyl]amino]-N-(2-methoxy-4-nitrophenyl)acetamide.
What is the SMILES notation for 2-[cyclopropyl-[[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methyl]amino]-N-(2-methoxy-4-nitrophenyl)acetamide?
The canonical SMILES for 2-[cyclopropyl-[[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methyl]amino]-N-(2-methoxy-4-nitrophenyl)acetamide is COc1cc([N+](=O)[O-])ccc1NC(=O)CN(Cc1ccc([C@H]2C[C@@H]2C)o1)C1CC1.
What is the InChIKey of 2-[cyclopropyl-[[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methyl]amino]-N-(2-methoxy-4-nitrophenyl)acetamide?
The InChIKey is FTHMIWBXOONQSS-GUYCJALGSA-N. The full InChI is InChI=1S/C21H25N3O5/c1-13-9-17(13)19-8-6-16(29-19)11-23(14-3-4-14)12-21(25)22-18-7-5-15(24(26)27)10-20(18)28-2/h5-8,10,13-14,17H,3-4,9,11-12H2,1-2H3,(H,22,25)/t13-,17-/m0/s1.
What are the key properties of 2-[cyclopropyl-[[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methyl]amino]-N-(2-methoxy-4-nitrophenyl)acetamide?
2-[cyclopropyl-[[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methyl]amino]-N-(2-methoxy-4-nitrophenyl)acetamide has a molecular weight of 399.45 g/mol, XLogP of 3.92, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropyl-[[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methyl]amino]-N-(2-methoxy-4-nitrophenyl)acetamide is sourced from PubChem (CID 37380628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).