4-(cyclopropylamino)-N-[(2S)-4-(furan-2-yl)butan-2-yl]-3-nitrobenzamide

C18H21N3O4 — CID 9141880

IUPAC4-(cyclopropylamino)-N-[(2S)-4-(furan-2-yl)butan-2-yl]-3-nitrobenzamide
SMILESC[C@@H](CCc1ccco1)NC(=O)c1ccc(NC2CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H21N3O4/c1-12(4-8-15-3-2-10-25-15)19-18(22)13-5-9-16(20-14-6-7-14)17(11-13)21(23)24/h2-3,5,9-12,14,20H,4,6-8H2,1H3,(H,19,22)/t12-/m0/s1
InChIKeyCACRUYKQJBQIBO-LBPRGKRZSA-N
MW343.38 g/mol
LogP3.51
Rot. Bonds8

About 4-(cyclopropylamino)-N-[(2S)-4-(furan-2-yl)butan-2-yl]-3-nitrobenzamide

4-(cyclopropylamino)-N-[(2S)-4-(furan-2-yl)butan-2-yl]-3-nitrobenzamide (PubChem CID 9141880) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is 4-(cyclopropylamino)-N-[(2S)-4-(furan-2-yl)butan-2-yl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-(cyclopropylamino)-N-[(2S)-4-(furan-2-yl)butan-2-yl]-3-nitrobenzamide
PubChem CID9141880
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC Name4-(cyclopropylamino)-N-[(2S)-4-(furan-2-yl)butan-2-yl]-3-nitrobenzamide
SMILESC[C@@H](CCc1ccco1)NC(=O)c1ccc(NC2CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H21N3O4/c1-12(4-8-15-3-2-10-25-15)19-18(22)13-5-9-16(20-14-6-7-14)17(11-13)21(23)24/h2-3,5,9-12,14,20H,4,6-8H2,1H3,(H,19,22)/t12-/m0/s1
InChIKeyCACRUYKQJBQIBO-LBPRGKRZSA-N
XLogP3.51
TPSA97.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 53.51
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylamino)-N-[(2S)-4-(furan-2-yl)butan-2-yl]-3-nitrobenzamide?
The IUPAC name of 4-(cyclopropylamino)-N-[(2S)-4-(furan-2-yl)butan-2-yl]-3-nitrobenzamide (CID 9141880) is 4-(cyclopropylamino)-N-[(2S)-4-(furan-2-yl)butan-2-yl]-3-nitrobenzamide.
What is the SMILES notation for 4-(cyclopropylamino)-N-[(2S)-4-(furan-2-yl)butan-2-yl]-3-nitrobenzamide?
The canonical SMILES for 4-(cyclopropylamino)-N-[(2S)-4-(furan-2-yl)butan-2-yl]-3-nitrobenzamide is C[C@@H](CCc1ccco1)NC(=O)c1ccc(NC2CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(cyclopropylamino)-N-[(2S)-4-(furan-2-yl)butan-2-yl]-3-nitrobenzamide?
The InChIKey is CACRUYKQJBQIBO-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H21N3O4/c1-12(4-8-15-3-2-10-25-15)19-18(22)13-5-9-16(20-14-6-7-14)17(11-13)21(23)24/h2-3,5,9-12,14,20H,4,6-8H2,1H3,(H,19,22)/t12-/m0/s1.
What are the key properties of 4-(cyclopropylamino)-N-[(2S)-4-(furan-2-yl)butan-2-yl]-3-nitrobenzamide?
4-(cyclopropylamino)-N-[(2S)-4-(furan-2-yl)butan-2-yl]-3-nitrobenzamide has a molecular weight of 343.38 g/mol, XLogP of 3.51, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropylamino)-N-[(2S)-4-(furan-2-yl)butan-2-yl]-3-nitrobenzamide is sourced from PubChem (CID 9141880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).