4-(benzylamino)-N-[(4-hydroxypyrrolidin-3-yl)methyl]-3-nitrobenzamide

C19H22N4O4 — CID 120946957

IUPAC4-(benzylamino)-N-[(4-hydroxypyrrolidin-3-yl)methyl]-3-nitrobenzamide
SMILESO=C(NCC1CNCC1O)c1ccc(NCc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H22N4O4/c24-18-12-20-10-15(18)11-22-19(25)14-6-7-16(17(8-14)23(26)27)21-9-13-4-2-1-3-5-13/h1-8,15,18,20-21,24H,9-12H2,(H,22,25)
InChIKeyATXASYLMEIMJPV-UHFFFAOYSA-N
MW370.41 g/mol
LogP1.52
Rot. Bonds7

About 4-(benzylamino)-N-[(4-hydroxypyrrolidin-3-yl)methyl]-3-nitrobenzamide

4-(benzylamino)-N-[(4-hydroxypyrrolidin-3-yl)methyl]-3-nitrobenzamide (PubChem CID 120946957) has the molecular formula C19H22N4O4 and a molecular weight of 370.41 g/mol. Its IUPAC name is 4-(benzylamino)-N-[(4-hydroxypyrrolidin-3-yl)methyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-(benzylamino)-N-[(4-hydroxypyrrolidin-3-yl)methyl]-3-nitrobenzamide
PubChem CID120946957
Molecular FormulaC19H22N4O4
Molecular Weight370.41 g/mol
Exact Mass370.16
IUPAC Name4-(benzylamino)-N-[(4-hydroxypyrrolidin-3-yl)methyl]-3-nitrobenzamide
SMILESO=C(NCC1CNCC1O)c1ccc(NCc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H22N4O4/c24-18-12-20-10-15(18)11-22-19(25)14-6-7-16(17(8-14)23(26)27)21-9-13-4-2-1-3-5-13/h1-8,15,18,20-21,24H,9-12H2,(H,22,25)
InChIKeyATXASYLMEIMJPV-UHFFFAOYSA-N
XLogP1.52
TPSA116.53 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 51.52
H-Bond Donors ≤ 54
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

4-(benzylamino)-3-nitro-N-pyrrolidin-3-ylbenzamide;hydrochloride
CID 119453893
4-(benzylamino)-N-methyl-3-nitrobenzamide
CID 78906795
4-(benzylamino)-N-(2-methoxyethyl)-3-nitrobenzamide
CID 35864190
4-(benzylamino)-N-(1-hydroxypropan-2-yl)-3-nitrobenzamide
CID 110887436
N-(8-azabicyclo[3.2.1]octan-3-yl)-4-(benzylamino)-3-nitrobenzamide;hydrochloride
CID 119459195
N-[(4-hydroxypyrrolidin-3-yl)methyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide;hydrochloride
CID 120944407
N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide;hydrochloride
CID 120946958
N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-imidazol-1-yl-3-nitrobenzamide;dihydrochloride
CID 120947350
4-(benzylamino)-N-(3-fluorophenyl)-3-nitrobenzamide
CID 9412693
[4-(benzylamino)-3-nitrophenyl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone
CID 34281724
4-(benzylamino)-3-nitro-N-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]benzamide
CID 86904266
1-[[4-(benzylamino)-3-nitrobenzoyl]amino]-3-pentylthiourea
CID 9150303

Frequently Asked Questions

What is the IUPAC name of 4-(benzylamino)-N-[(4-hydroxypyrrolidin-3-yl)methyl]-3-nitrobenzamide?
The IUPAC name of 4-(benzylamino)-N-[(4-hydroxypyrrolidin-3-yl)methyl]-3-nitrobenzamide (CID 120946957) is 4-(benzylamino)-N-[(4-hydroxypyrrolidin-3-yl)methyl]-3-nitrobenzamide.
What is the SMILES notation for 4-(benzylamino)-N-[(4-hydroxypyrrolidin-3-yl)methyl]-3-nitrobenzamide?
The canonical SMILES for 4-(benzylamino)-N-[(4-hydroxypyrrolidin-3-yl)methyl]-3-nitrobenzamide is O=C(NCC1CNCC1O)c1ccc(NCc2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(benzylamino)-N-[(4-hydroxypyrrolidin-3-yl)methyl]-3-nitrobenzamide?
The InChIKey is ATXASYLMEIMJPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O4/c24-18-12-20-10-15(18)11-22-19(25)14-6-7-16(17(8-14)23(26)27)21-9-13-4-2-1-3-5-13/h1-8,15,18,20-21,24H,9-12H2,(H,22,25).
What are the key properties of 4-(benzylamino)-N-[(4-hydroxypyrrolidin-3-yl)methyl]-3-nitrobenzamide?
4-(benzylamino)-N-[(4-hydroxypyrrolidin-3-yl)methyl]-3-nitrobenzamide has a molecular weight of 370.41 g/mol, XLogP of 1.52, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzylamino)-N-[(4-hydroxypyrrolidin-3-yl)methyl]-3-nitrobenzamide is sourced from PubChem (CID 120946957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).