N-(2,4-dichlorophenyl)-4-(5-nitropyridin-1-ium-2-yl)-1,4-diazepane-1-carboxamide

C17H18Cl2N5O3+ — CID 7176659

IUPACN-(2,4-dichlorophenyl)-4-(5-nitropyridin-1-ium-2-yl)-1,4-diazepane-1-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1Cl)N1CCCN(c2ccc([N+](=O)[O-])c[nH+]2)CC1
InChIInChI=1S/C17H17Cl2N5O3/c18-12-2-4-15(14(19)10-12)21-17(25)23-7-1-6-22(8-9-23)16-5-3-13(11-20-16)24(26)27/h2-5,10-11H,1,6-9H2,(H,21,25)/p+1
InChIKeyVKUBZBQUNQZGRJ-UHFFFAOYSA-O
MW411.27 g/mol
LogP3.46
Rot. Bonds3

About N-(2,4-dichlorophenyl)-4-(5-nitropyridin-1-ium-2-yl)-1,4-diazepane-1-carboxamide

N-(2,4-dichlorophenyl)-4-(5-nitropyridin-1-ium-2-yl)-1,4-diazepane-1-carboxamide (PubChem CID 7176659) has the molecular formula C17H18Cl2N5O3+ and a molecular weight of 411.27 g/mol. Its IUPAC name is N-(2,4-dichlorophenyl)-4-(5-nitropyridin-1-ium-2-yl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-(2,4-dichlorophenyl)-4-(5-nitropyridin-1-ium-2-yl)-1,4-diazepane-1-carboxamide
PubChem CID7176659
Molecular FormulaC17H18Cl2N5O3+
Molecular Weight411.27 g/mol
Exact Mass410.08
IUPAC NameN-(2,4-dichlorophenyl)-4-(5-nitropyridin-1-ium-2-yl)-1,4-diazepane-1-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1Cl)N1CCCN(c2ccc([N+](=O)[O-])c[nH+]2)CC1
InChIInChI=1S/C17H17Cl2N5O3/c18-12-2-4-15(14(19)10-12)21-17(25)23-7-1-6-22(8-9-23)16-5-3-13(11-20-16)24(26)27/h2-5,10-11H,1,6-9H2,(H,21,25)/p+1
InChIKeyVKUBZBQUNQZGRJ-UHFFFAOYSA-O
XLogP3.46
TPSA92.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.27
LogP ≤ 53.46
H-Bond Donors ≤ 51
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'}

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Related Compounds

N-(2-chloro-4-nitrophenyl)-4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepane-1-carboxamide
CID 86837096
methyl 2-[4-[(2,4-dichlorophenyl)carbamoyl]-1,4-diazepan-1-yl]acetate
CID 78896636
4-(2-chlorophenyl)-N-(2,4-dichlorophenyl)piperazine-1-carboxamide
CID 113112852
(3R)-1-[(2,4-dichlorophenyl)carbamoyl]piperidine-3-carboxylic acid
CID 81120293
N-(2,4-dichlorophenyl)-3-methylpiperidine-1-carboxamide
CID 4591854
N-(5-chloro-2-methoxyphenyl)-4-(4-nitrophenyl)piperazine-1-carboxamide
CID 3871737
N-(2-chloro-4-nitrophenyl)-3-sulfamoylazetidine-1-carboxamide
CID 136560883
N-(2,4-difluorophenyl)-4-(4-nitrophenyl)piperazine-1-carboxamide
CID 2955750
4-cyclopentyl-N-(2,4-dichlorophenyl)piperazine-1-carboxamide
CID 17185083
4-[4-(5-nitropyridin-1-ium-2-yl)piperazin-1-yl]phenol
CID 7230336
N-(2,4-dichlorophenyl)-4-[4-(dimethylamino)phenyl]piperazine-1-carboxamide
CID 113114419
5-nitro-2-(piperidine-1-carbonylamino)benzoic acid
CID 79156697

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dichlorophenyl)-4-(5-nitropyridin-1-ium-2-yl)-1,4-diazepane-1-carboxamide?
The IUPAC name of N-(2,4-dichlorophenyl)-4-(5-nitropyridin-1-ium-2-yl)-1,4-diazepane-1-carboxamide (CID 7176659) is N-(2,4-dichlorophenyl)-4-(5-nitropyridin-1-ium-2-yl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-(2,4-dichlorophenyl)-4-(5-nitropyridin-1-ium-2-yl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-(2,4-dichlorophenyl)-4-(5-nitropyridin-1-ium-2-yl)-1,4-diazepane-1-carboxamide is O=C(Nc1ccc(Cl)cc1Cl)N1CCCN(c2ccc([N+](=O)[O-])c[nH+]2)CC1.
What is the InChIKey of N-(2,4-dichlorophenyl)-4-(5-nitropyridin-1-ium-2-yl)-1,4-diazepane-1-carboxamide?
The InChIKey is VKUBZBQUNQZGRJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H17Cl2N5O3/c18-12-2-4-15(14(19)10-12)21-17(25)23-7-1-6-22(8-9-23)16-5-3-13(11-20-16)24(26)27/h2-5,10-11H,1,6-9H2,(H,21,25)/p+1.
What are the key properties of N-(2,4-dichlorophenyl)-4-(5-nitropyridin-1-ium-2-yl)-1,4-diazepane-1-carboxamide?
N-(2,4-dichlorophenyl)-4-(5-nitropyridin-1-ium-2-yl)-1,4-diazepane-1-carboxamide has a molecular weight of 411.27 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dichlorophenyl)-4-(5-nitropyridin-1-ium-2-yl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 7176659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).