4-(bromomethyl)-N-[5-[[4-(bromomethyl)-3-nitrobenzoyl]amino]-6-(methylamino)-6-oxohexyl]-3-nitrobenzamide

C23H25Br2N5O7 — CID 20668256

IUPAC4-(bromomethyl)-N-[5-[[4-(bromomethyl)-3-nitrobenzoyl]amino]-6-(methylamino)-6-oxohexyl]-3-nitrobenzamide
SMILESCNC(=O)C(CCCCNC(=O)c1ccc(CBr)c([N+](=O)[O-])c1)NC(=O)c1ccc(CBr)c([N+](=O)[O-])c1
InChIInChI=1S/C23H25Br2N5O7/c1-26-23(33)18(28-22(32)15-6-8-17(13-25)20(11-15)30(36)37)4-2-3-9-27-21(31)14-5-7-16(12-24)19(10-14)29(34)35/h5-8,10-11,18H,2-4,9,12-13H2,1H3,(H,26,33)(H,27,31)(H,28,32)
InChIKeyWOOYZHXCCAURTB-UHFFFAOYSA-N
MW643.29 g/mol
LogP3.74
Rot. Bonds13

About 4-(bromomethyl)-N-[5-[[4-(bromomethyl)-3-nitrobenzoyl]amino]-6-(methylamino)-6-oxohexyl]-3-nitrobenzamide

4-(bromomethyl)-N-[5-[[4-(bromomethyl)-3-nitrobenzoyl]amino]-6-(methylamino)-6-oxohexyl]-3-nitrobenzamide (PubChem CID 20668256) has the molecular formula C23H25Br2N5O7 and a molecular weight of 643.29 g/mol. Its IUPAC name is 4-(bromomethyl)-N-[5-[[4-(bromomethyl)-3-nitrobenzoyl]amino]-6-(methylamino)-6-oxohexyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-(bromomethyl)-N-[5-[[4-(bromomethyl)-3-nitrobenzoyl]amino]-6-(methylamino)-6-oxohexyl]-3-nitrobenzamide
PubChem CID20668256
Molecular FormulaC23H25Br2N5O7
Molecular Weight643.29 g/mol
Exact Mass641.01
IUPAC Name4-(bromomethyl)-N-[5-[[4-(bromomethyl)-3-nitrobenzoyl]amino]-6-(methylamino)-6-oxohexyl]-3-nitrobenzamide
SMILESCNC(=O)C(CCCCNC(=O)c1ccc(CBr)c([N+](=O)[O-])c1)NC(=O)c1ccc(CBr)c([N+](=O)[O-])c1
InChIInChI=1S/C23H25Br2N5O7/c1-26-23(33)18(28-22(32)15-6-8-17(13-25)20(11-15)30(36)37)4-2-3-9-27-21(31)14-5-7-16(12-24)19(10-14)29(34)35/h5-8,10-11,18H,2-4,9,12-13H2,1H3,(H,26,33)(H,27,31)(H,28,32)
InChIKeyWOOYZHXCCAURTB-UHFFFAOYSA-N
XLogP3.74
TPSA173.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500643.29
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(bromomethyl)-N-[5-[(4-bromo-3-nitrobenzoyl)amino]-6-(methylamino)-6-oxohexyl]-3-nitrobenzamide
CID 20671397
4-(bromomethyl)-N-methyl-3-nitrobenzamide;methanamine
CID 158640072
3-chloro-N-(5-methylhexyl)-4-nitrobenzamide
CID 82781662
4-ethyl-3-nitro-N-(3-phosphanylpropyl)benzamide;hydrobromide
CID 173469078
(2S)-2,6-bis[(4-nitrobenzoyl)amino]hexanoate
CID 7109452
4-bromo-3-nitro-N-pentylbenzamide
CID 43215239
4-chloro-N-[3-[(4-chloro-3-nitrobenzoyl)amino]propyl]-3-nitrobenzamide
CID 4981185
3,4-dichloro-N-(5-methylhexyl)-5-nitrobenzamide
CID 115325232
4-(bromomethyl)-N-[(4-fluorophenyl)methyl]-3-nitrobenzamide
CID 71377223
N-(1-bromopropan-2-yl)-4-methyl-3-nitrobenzamide
CID 114310486
N-(3-chloropropyl)-4-methyl-3-nitrobenzamide
CID 3422807
4-bromo-N-(5-methylsulfanylpentyl)-3-nitrobenzamide
CID 104921155

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-N-[5-[[4-(bromomethyl)-3-nitrobenzoyl]amino]-6-(methylamino)-6-oxohexyl]-3-nitrobenzamide?
The IUPAC name of 4-(bromomethyl)-N-[5-[[4-(bromomethyl)-3-nitrobenzoyl]amino]-6-(methylamino)-6-oxohexyl]-3-nitrobenzamide (CID 20668256) is 4-(bromomethyl)-N-[5-[[4-(bromomethyl)-3-nitrobenzoyl]amino]-6-(methylamino)-6-oxohexyl]-3-nitrobenzamide.
What is the SMILES notation for 4-(bromomethyl)-N-[5-[[4-(bromomethyl)-3-nitrobenzoyl]amino]-6-(methylamino)-6-oxohexyl]-3-nitrobenzamide?
The canonical SMILES for 4-(bromomethyl)-N-[5-[[4-(bromomethyl)-3-nitrobenzoyl]amino]-6-(methylamino)-6-oxohexyl]-3-nitrobenzamide is CNC(=O)C(CCCCNC(=O)c1ccc(CBr)c([N+](=O)[O-])c1)NC(=O)c1ccc(CBr)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(bromomethyl)-N-[5-[[4-(bromomethyl)-3-nitrobenzoyl]amino]-6-(methylamino)-6-oxohexyl]-3-nitrobenzamide?
The InChIKey is WOOYZHXCCAURTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Br2N5O7/c1-26-23(33)18(28-22(32)15-6-8-17(13-25)20(11-15)30(36)37)4-2-3-9-27-21(31)14-5-7-16(12-24)19(10-14)29(34)35/h5-8,10-11,18H,2-4,9,12-13H2,1H3,(H,26,33)(H,27,31)(H,28,32).
What are the key properties of 4-(bromomethyl)-N-[5-[[4-(bromomethyl)-3-nitrobenzoyl]amino]-6-(methylamino)-6-oxohexyl]-3-nitrobenzamide?
4-(bromomethyl)-N-[5-[[4-(bromomethyl)-3-nitrobenzoyl]amino]-6-(methylamino)-6-oxohexyl]-3-nitrobenzamide has a molecular weight of 643.29 g/mol, XLogP of 3.74, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-N-[5-[[4-(bromomethyl)-3-nitrobenzoyl]amino]-6-(methylamino)-6-oxohexyl]-3-nitrobenzamide is sourced from PubChem (CID 20668256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).