N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-2-chloro-4-nitro-N-propylbenzamide

C22H29ClN4O4 — CID 3992145

IUPACN-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-2-chloro-4-nitro-N-propylbenzamide
SMILESCCCCN(Cc1cccn1C)C(=O)CN(CCC)C(=O)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C22H29ClN4O4/c1-4-6-13-25(15-18-8-7-12-24(18)3)21(28)16-26(11-5-2)22(29)19-10-9-17(27(30)31)14-20(19)23/h7-10,12,14H,4-6,11,13,15-16H2,1-3H3
InChIKeyMTWNTQHOZKNCNU-UHFFFAOYSA-N
MW448.95 g/mol
LogP4.27
Rot. Bonds11

About N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-2-chloro-4-nitro-N-propylbenzamide

N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-2-chloro-4-nitro-N-propylbenzamide (PubChem CID 3992145) has the molecular formula C22H29ClN4O4 and a molecular weight of 448.95 g/mol. Its IUPAC name is N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-2-chloro-4-nitro-N-propylbenzamide.

Molecular Properties

Compound NameN-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-2-chloro-4-nitro-N-propylbenzamide
PubChem CID3992145
Molecular FormulaC22H29ClN4O4
Molecular Weight448.95 g/mol
Exact Mass448.19
IUPAC NameN-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-2-chloro-4-nitro-N-propylbenzamide
SMILESCCCCN(Cc1cccn1C)C(=O)CN(CCC)C(=O)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C22H29ClN4O4/c1-4-6-13-25(15-18-8-7-12-24(18)3)21(28)16-26(11-5-2)22(29)19-10-9-17(27(30)31)14-20(19)23/h7-10,12,14H,4-6,11,13,15-16H2,1-3H3
InChIKeyMTWNTQHOZKNCNU-UHFFFAOYSA-N
XLogP4.27
TPSA88.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.95
LogP ≤ 54.27
H-Bond Donors ≤ 50
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

N-butyl-2-chloro-N-ethyl-4-nitrobenzamide
CID 2290302
N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)-3-nitrobenzamide
CID 3505125
N-butyl-N-[2-[2-methylpropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-nitrobenzamide
CID 3885493
2-chloro-N,N-dihexyl-4-nitrobenzamide
CID 4082207
3-bromo-N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-propylbenzamide
CID 4661017
N-butan-2-yl-2-chloro-N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-nitrobenzamide
CID 3449553
4-chloro-N-[2-[2-methylpropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-nitro-N-propylbenzamide
CID 42767742
N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-nitro-N-propylbenzamide
CID 4044009
N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-chloro-2,2-dimethyl-N-propylpropanamide
CID 3398275
N-butyl-2-[(2,3-dichlorophenyl)carbamoyl-propylamino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 3437303
2-chloro-N-hexyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-4-nitrobenzamide
CID 4126821
2-chloro-N-hexyl-4-nitro-N-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]benzamide
CID 42769043

Frequently Asked Questions

What is the IUPAC name of N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-2-chloro-4-nitro-N-propylbenzamide?
The IUPAC name of N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-2-chloro-4-nitro-N-propylbenzamide (CID 3992145) is N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-2-chloro-4-nitro-N-propylbenzamide.
What is the SMILES notation for N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-2-chloro-4-nitro-N-propylbenzamide?
The canonical SMILES for N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-2-chloro-4-nitro-N-propylbenzamide is CCCCN(Cc1cccn1C)C(=O)CN(CCC)C(=O)c1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-2-chloro-4-nitro-N-propylbenzamide?
The InChIKey is MTWNTQHOZKNCNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN4O4/c1-4-6-13-25(15-18-8-7-12-24(18)3)21(28)16-26(11-5-2)22(29)19-10-9-17(27(30)31)14-20(19)23/h7-10,12,14H,4-6,11,13,15-16H2,1-3H3.
What are the key properties of N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-2-chloro-4-nitro-N-propylbenzamide?
N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-2-chloro-4-nitro-N-propylbenzamide has a molecular weight of 448.95 g/mol, XLogP of 4.27, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-2-chloro-4-nitro-N-propylbenzamide is sourced from PubChem (CID 3992145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).