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

C18H21N3O4 — CID 41038143

IUPACN-cyclopropyl-4-[[(2S)-4-(furan-2-yl)butan-2-yl]amino]-3-nitrobenzamide
SMILESC[C@@H](CCc1ccco1)Nc1ccc(C(=O)NC2CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H21N3O4/c1-12(4-8-15-3-2-10-25-15)19-16-9-5-13(11-17(16)21(23)24)18(22)20-14-6-7-14/h2-3,5,9-12,14,19H,4,6-8H2,1H3,(H,20,22)/t12-/m0/s1
InChIKeyCHNQAOYROFNHOY-LBPRGKRZSA-N
MW343.38 g/mol
LogP3.51
Rot. Bonds8

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

N-cyclopropyl-4-[[(2S)-4-(furan-2-yl)butan-2-yl]amino]-3-nitrobenzamide (PubChem CID 41038143) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is N-cyclopropyl-4-[[(2S)-4-(furan-2-yl)butan-2-yl]amino]-3-nitrobenzamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[[(2S)-4-(furan-2-yl)butan-2-yl]amino]-3-nitrobenzamide
PubChem CID41038143
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC NameN-cyclopropyl-4-[[(2S)-4-(furan-2-yl)butan-2-yl]amino]-3-nitrobenzamide
SMILESC[C@@H](CCc1ccco1)Nc1ccc(C(=O)NC2CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H21N3O4/c1-12(4-8-15-3-2-10-25-15)19-16-9-5-13(11-17(16)21(23)24)18(22)20-14-6-7-14/h2-3,5,9-12,14,19H,4,6-8H2,1H3,(H,20,22)/t12-/m0/s1
InChIKeyCHNQAOYROFNHOY-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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Related Compounds

4-(cyclopropylamino)-N-[(2S)-4-(furan-2-yl)butan-2-yl]-3-nitrobenzamide
CID 9141880
N-[(2S)-4-(furan-2-yl)butan-2-yl]-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 9340656
N-[4-(furan-2-yl)butan-2-yl]-4-morpholin-4-yl-3-nitrobenzamide
CID 18110242
4-(cyclopropylamino)-N-(furan-2-ylmethyl)-N-methyl-3-nitrobenzamide
CID 27739515
2-bromo-N-[4-(furan-2-yl)butan-2-yl]-4-methyl-5-nitroaniline
CID 104815065
4-(cyclopropylamino)-N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-nitrobenzamide
CID 24542647
4-(cyclopropylamino)-N-(3-hydroxybutyl)-3-nitrobenzamide
CID 111433560
4-(4-hydroxybutan-2-ylamino)-N-methyl-3-nitrobenzamide
CID 78997172
(2R)-2-(4-acetyl-2-nitroanilino)-N-cyclopentylpropanamide
CID 94796869
4-[1-(furan-2-yl)ethylamino]-N-methyl-3-nitrobenzamide
CID 78969781
N-ethyl-3-nitro-4-(pentan-2-ylamino)benzamide
CID 82990993
3,5-difluoro-N-[4-(furan-2-yl)butan-2-yl]-2-nitroaniline
CID 115507851

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[[(2S)-4-(furan-2-yl)butan-2-yl]amino]-3-nitrobenzamide?
The IUPAC name of N-cyclopropyl-4-[[(2S)-4-(furan-2-yl)butan-2-yl]amino]-3-nitrobenzamide (CID 41038143) is N-cyclopropyl-4-[[(2S)-4-(furan-2-yl)butan-2-yl]amino]-3-nitrobenzamide.
What is the SMILES notation for N-cyclopropyl-4-[[(2S)-4-(furan-2-yl)butan-2-yl]amino]-3-nitrobenzamide?
The canonical SMILES for N-cyclopropyl-4-[[(2S)-4-(furan-2-yl)butan-2-yl]amino]-3-nitrobenzamide is C[C@@H](CCc1ccco1)Nc1ccc(C(=O)NC2CC2)cc1[N+](=O)[O-].
What is the InChIKey of N-cyclopropyl-4-[[(2S)-4-(furan-2-yl)butan-2-yl]amino]-3-nitrobenzamide?
The InChIKey is CHNQAOYROFNHOY-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H21N3O4/c1-12(4-8-15-3-2-10-25-15)19-16-9-5-13(11-17(16)21(23)24)18(22)20-14-6-7-14/h2-3,5,9-12,14,19H,4,6-8H2,1H3,(H,20,22)/t12-/m0/s1.
What are the key properties of N-cyclopropyl-4-[[(2S)-4-(furan-2-yl)butan-2-yl]amino]-3-nitrobenzamide?
N-cyclopropyl-4-[[(2S)-4-(furan-2-yl)butan-2-yl]amino]-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 N-cyclopropyl-4-[[(2S)-4-(furan-2-yl)butan-2-yl]amino]-3-nitrobenzamide is sourced from PubChem (CID 41038143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).