N-(dipropylcarbamoyl)-4-ethynyl-3-nitro-N-propylbenzamide

C19H25N3O4 — CID 71558112

IUPACN-(dipropylcarbamoyl)-4-ethynyl-3-nitro-N-propylbenzamide
SMILESC#Cc1ccc(C(=O)N(CCC)C(=O)N(CCC)CCC)cc1[N+](=O)[O-]
InChIInChI=1S/C19H25N3O4/c1-5-11-20(12-6-2)19(24)21(13-7-3)18(23)16-10-9-15(8-4)17(14-16)22(25)26/h4,9-10,14H,5-7,11-13H2,1-3H3
InChIKeyVVOLNMVYDGHXTN-UHFFFAOYSA-N
MW359.43 g/mol
LogP3.67
Rot. Bonds8

About N-(dipropylcarbamoyl)-4-ethynyl-3-nitro-N-propylbenzamide

N-(dipropylcarbamoyl)-4-ethynyl-3-nitro-N-propylbenzamide (PubChem CID 71558112) has the molecular formula C19H25N3O4 and a molecular weight of 359.43 g/mol. Its IUPAC name is N-(dipropylcarbamoyl)-4-ethynyl-3-nitro-N-propylbenzamide.

Molecular Properties

Compound NameN-(dipropylcarbamoyl)-4-ethynyl-3-nitro-N-propylbenzamide
PubChem CID71558112
Molecular FormulaC19H25N3O4
Molecular Weight359.43 g/mol
Exact Mass359.18
IUPAC NameN-(dipropylcarbamoyl)-4-ethynyl-3-nitro-N-propylbenzamide
SMILESC#Cc1ccc(C(=O)N(CCC)C(=O)N(CCC)CCC)cc1[N+](=O)[O-]
InChIInChI=1S/C19H25N3O4/c1-5-11-20(12-6-2)19(24)21(13-7-3)18(23)16-10-9-15(8-4)17(14-16)22(25)26/h4,9-10,14H,5-7,11-13H2,1-3H3
InChIKeyVVOLNMVYDGHXTN-UHFFFAOYSA-N
XLogP3.67
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-ethynyl-N,N-dimethyl-3-nitrobenzamide
CID 57331452
3-methyl-4-nitro-N,N-dipropylbenzamide
CID 786985
N-(2-hydroxyethyl)-3-methyl-4-nitro-N-propylbenzamide
CID 60656043
2-methylpropyl N-(4-ethynyl-3-nitrobenzoyl)carbamate
CID 57331450
N,N-dibutyl-4-fluoro-3-nitrobenzamide
CID 43244139
4-bromo-N,N-dibutyl-3-nitrobenzamide
CID 43244140
N-[2-(dimethylamino)ethyl]-3-fluoro-4-nitro-N-propylbenzamide
CID 62682179
2-nitro-1-N,1-N,4-N,4-N-tetrakis(prop-2-ynyl)benzene-1,4-dicarboxamide
CID 134117537
3-hydroxy-N-methyl-4-nitro-N-propylbenzamide
CID 113228241
N-ethyl-3-methyl-4-nitro-N-prop-2-ynylbenzamide
CID 78970396
N-(cyclopropylmethyl)-3-fluoro-4-nitro-N-propylbenzamide
CID 62680227
3-[2-(dimethylamino)ethoxy]-N-ethyl-4-nitro-N-propylbenzamide
CID 153387403

Frequently Asked Questions

What is the IUPAC name of N-(dipropylcarbamoyl)-4-ethynyl-3-nitro-N-propylbenzamide?
The IUPAC name of N-(dipropylcarbamoyl)-4-ethynyl-3-nitro-N-propylbenzamide (CID 71558112) is N-(dipropylcarbamoyl)-4-ethynyl-3-nitro-N-propylbenzamide.
What is the SMILES notation for N-(dipropylcarbamoyl)-4-ethynyl-3-nitro-N-propylbenzamide?
The canonical SMILES for N-(dipropylcarbamoyl)-4-ethynyl-3-nitro-N-propylbenzamide is C#Cc1ccc(C(=O)N(CCC)C(=O)N(CCC)CCC)cc1[N+](=O)[O-].
What is the InChIKey of N-(dipropylcarbamoyl)-4-ethynyl-3-nitro-N-propylbenzamide?
The InChIKey is VVOLNMVYDGHXTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O4/c1-5-11-20(12-6-2)19(24)21(13-7-3)18(23)16-10-9-15(8-4)17(14-16)22(25)26/h4,9-10,14H,5-7,11-13H2,1-3H3.
What are the key properties of N-(dipropylcarbamoyl)-4-ethynyl-3-nitro-N-propylbenzamide?
N-(dipropylcarbamoyl)-4-ethynyl-3-nitro-N-propylbenzamide has a molecular weight of 359.43 g/mol, XLogP of 3.67, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(dipropylcarbamoyl)-4-ethynyl-3-nitro-N-propylbenzamide is sourced from PubChem (CID 71558112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).