4-(cyclopropylamino)-N-(furan-2-ylmethyl)-N-methyl-3-nitrobenzamide

C16H17N3O4 — CID 27739515

IUPAC4-(cyclopropylamino)-N-(furan-2-ylmethyl)-N-methyl-3-nitrobenzamide
SMILESCN(Cc1ccco1)C(=O)c1ccc(NC2CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H17N3O4/c1-18(10-13-3-2-8-23-13)16(20)11-4-7-14(17-12-5-6-12)15(9-11)19(21)22/h2-4,7-9,12,17H,5-6,10H2,1H3
InChIKeyFBWVMMHVMIIADT-UHFFFAOYSA-N
MW315.33 g/mol
LogP3.03
Rot. Bonds6

About 4-(cyclopropylamino)-N-(furan-2-ylmethyl)-N-methyl-3-nitrobenzamide

4-(cyclopropylamino)-N-(furan-2-ylmethyl)-N-methyl-3-nitrobenzamide (PubChem CID 27739515) has the molecular formula C16H17N3O4 and a molecular weight of 315.33 g/mol. Its IUPAC name is 4-(cyclopropylamino)-N-(furan-2-ylmethyl)-N-methyl-3-nitrobenzamide.

Molecular Properties

Compound Name4-(cyclopropylamino)-N-(furan-2-ylmethyl)-N-methyl-3-nitrobenzamide
PubChem CID27739515
Molecular FormulaC16H17N3O4
Molecular Weight315.33 g/mol
Exact Mass315.12
IUPAC Name4-(cyclopropylamino)-N-(furan-2-ylmethyl)-N-methyl-3-nitrobenzamide
SMILESCN(Cc1ccco1)C(=O)c1ccc(NC2CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H17N3O4/c1-18(10-13-3-2-8-23-13)16(20)11-4-7-14(17-12-5-6-12)15(9-11)19(21)22/h2-4,7-9,12,17H,5-6,10H2,1H3
InChIKeyFBWVMMHVMIIADT-UHFFFAOYSA-N
XLogP3.03
TPSA88.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-(cyclopropylamino)-N-methyl-N-[(2-methylphenyl)methyl]-3-nitrobenzamide
CID 9368521
5-[[[4-(cyclopropylamino)-3-nitrobenzoyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 119222647
N-[(4-chlorophenyl)methyl]-4-(cyclopropylamino)-N-methyl-3-nitrobenzamide
CID 26594047
4-(cyclopropylamino)-N-[2-(dimethylamino)-2-oxoethyl]-N-methyl-3-nitrobenzamide
CID 9227101
4-(cyclopropylamino)-N-[(2S)-4-(furan-2-yl)butan-2-yl]-3-nitrobenzamide
CID 9141880
4-(cyclopropylamino)-N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-nitrobenzamide
CID 24542647
4-(cyclopropylamino)-N-[2-(diethylamino)-2-oxoethyl]-N-methyl-3-nitrobenzamide
CID 9225803
N-(furan-2-ylmethyl)-N-methyl-4-(3-methylbutylsulfanyl)-3-nitrobenzamide
CID 112761073
4-(cyclopropylamino)-N-[(5-methylfuran-2-yl)methyl]-3-nitro-N-propan-2-ylbenzamide
CID 55991857
4-(cyclopropylamino)-N-methyl-N-[2-(4-methylphenoxy)ethyl]-3-nitrobenzamide
CID 26994620
N,N-dimethyl-3-nitro-4-(piperidin-4-ylamino)benzamide
CID 82993215
4-(cyclopropylamino)-N-ethyl-N-(2-hydroxyethyl)-3-nitrobenzamide
CID 78855043

Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylamino)-N-(furan-2-ylmethyl)-N-methyl-3-nitrobenzamide?
The IUPAC name of 4-(cyclopropylamino)-N-(furan-2-ylmethyl)-N-methyl-3-nitrobenzamide (CID 27739515) is 4-(cyclopropylamino)-N-(furan-2-ylmethyl)-N-methyl-3-nitrobenzamide.
What is the SMILES notation for 4-(cyclopropylamino)-N-(furan-2-ylmethyl)-N-methyl-3-nitrobenzamide?
The canonical SMILES for 4-(cyclopropylamino)-N-(furan-2-ylmethyl)-N-methyl-3-nitrobenzamide is CN(Cc1ccco1)C(=O)c1ccc(NC2CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(cyclopropylamino)-N-(furan-2-ylmethyl)-N-methyl-3-nitrobenzamide?
The InChIKey is FBWVMMHVMIIADT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4/c1-18(10-13-3-2-8-23-13)16(20)11-4-7-14(17-12-5-6-12)15(9-11)19(21)22/h2-4,7-9,12,17H,5-6,10H2,1H3.
What are the key properties of 4-(cyclopropylamino)-N-(furan-2-ylmethyl)-N-methyl-3-nitrobenzamide?
4-(cyclopropylamino)-N-(furan-2-ylmethyl)-N-methyl-3-nitrobenzamide has a molecular weight of 315.33 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropylamino)-N-(furan-2-ylmethyl)-N-methyl-3-nitrobenzamide is sourced from PubChem (CID 27739515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).