4-(acridin-9-ylamino)-N-[(2S)-2,6-diaminohexanoyl]-3-nitrobenzamide

C26H26N6O4 — CID 53391565

IUPAC4-(acridin-9-ylamino)-N-[(2S)-2,6-diaminohexanoyl]-3-nitrobenzamide
SMILESNCCCC[C@H](N)C(=O)NC(=O)c1ccc(Nc2c3ccccc3nc3ccccc23)c([N+](=O)[O-])c1
InChIInChI=1S/C26H26N6O4/c27-14-6-5-9-19(28)26(34)31-25(33)16-12-13-22(23(15-16)32(35)36)30-24-17-7-1-3-10-20(17)29-21-11-4-2-8-18(21)24/h1-4,7-8,10-13,15,19H,5-6,9,14,27-28H2,(H,29,30)(H,31,33,34)/t19-/m0/s1
InChIKeyZGGQYWLMDOXVLR-IBGZPJMESA-N
MW486.53 g/mol
LogP3.75
Rot. Bonds9

About 4-(acridin-9-ylamino)-N-[(2S)-2,6-diaminohexanoyl]-3-nitrobenzamide

4-(acridin-9-ylamino)-N-[(2S)-2,6-diaminohexanoyl]-3-nitrobenzamide (PubChem CID 53391565) has the molecular formula C26H26N6O4 and a molecular weight of 486.53 g/mol. Its IUPAC name is 4-(acridin-9-ylamino)-N-[(2S)-2,6-diaminohexanoyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-(acridin-9-ylamino)-N-[(2S)-2,6-diaminohexanoyl]-3-nitrobenzamide
PubChem CID53391565
Molecular FormulaC26H26N6O4
Molecular Weight486.53 g/mol
Exact Mass486.20
IUPAC Name4-(acridin-9-ylamino)-N-[(2S)-2,6-diaminohexanoyl]-3-nitrobenzamide
SMILESNCCCC[C@H](N)C(=O)NC(=O)c1ccc(Nc2c3ccccc3nc3ccccc23)c([N+](=O)[O-])c1
InChIInChI=1S/C26H26N6O4/c27-14-6-5-9-19(28)26(34)31-25(33)16-12-13-22(23(15-16)32(35)36)30-24-17-7-1-3-10-20(17)29-21-11-4-2-8-18(21)24/h1-4,7-8,10-13,15,19H,5-6,9,14,27-28H2,(H,29,30)(H,31,33,34)/t19-/m0/s1
InChIKeyZGGQYWLMDOXVLR-IBGZPJMESA-N
XLogP3.75
TPSA166.27 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.53
LogP ≤ 53.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

4-(acridin-9-ylamino)-N-[2-[[4-(acridin-9-ylamino)-3-nitrobenzoyl]amino]-3-amino-3-oxopropyl]-3-nitrobenzamide
CID 88945678
4-(acridin-9-ylamino)-N-[6-[[4-(acridin-9-ylamino)-2-nitrobenzoyl]amino]-1-amino-1-oxohexan-2-yl]-3-nitrobenzamide
CID 52938081
4-anilino-N-methyl-3-nitrobenzamide
CID 47122651
N-[(2S)-2,6-diaminohexanoyl]-4-methyl-2-oxochromene-7-carboxamide
CID 11294835
4-anilino-N-ethoxy-3-nitrobenzamide
CID 18169038
4-(4-aminobutylamino)-3-nitrobenzamide
CID 60894350
4-anilino-3-nitrobenzoic acid
CID 3824366
N-(1-amino-2,4-dimethyl-1-oxopentan-2-yl)-4-anilino-3-nitrobenzamide
CID 86934684
4-(acridin-9-ylmethyl)-N-[6-[4-(acridin-9-ylmethyl)-3-nitrophenyl]-4-carbamoyl-6-oxohexyl]-3-nitrobenzamide
CID 160848745
4-(3-hydroxyanilino)-3-nitro-N-phenylbenzamide
CID 84819036
(2R)-2,6-diamino-N-(4-nitrophenyl)hexanamide
CID 25200925
4-(2,6-dibromoanilino)-3-nitrobenzoic acid
CID 107600877

Frequently Asked Questions

What is the IUPAC name of 4-(acridin-9-ylamino)-N-[(2S)-2,6-diaminohexanoyl]-3-nitrobenzamide?
The IUPAC name of 4-(acridin-9-ylamino)-N-[(2S)-2,6-diaminohexanoyl]-3-nitrobenzamide (CID 53391565) is 4-(acridin-9-ylamino)-N-[(2S)-2,6-diaminohexanoyl]-3-nitrobenzamide.
What is the SMILES notation for 4-(acridin-9-ylamino)-N-[(2S)-2,6-diaminohexanoyl]-3-nitrobenzamide?
The canonical SMILES for 4-(acridin-9-ylamino)-N-[(2S)-2,6-diaminohexanoyl]-3-nitrobenzamide is NCCCC[C@H](N)C(=O)NC(=O)c1ccc(Nc2c3ccccc3nc3ccccc23)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(acridin-9-ylamino)-N-[(2S)-2,6-diaminohexanoyl]-3-nitrobenzamide?
The InChIKey is ZGGQYWLMDOXVLR-IBGZPJMESA-N. The full InChI is InChI=1S/C26H26N6O4/c27-14-6-5-9-19(28)26(34)31-25(33)16-12-13-22(23(15-16)32(35)36)30-24-17-7-1-3-10-20(17)29-21-11-4-2-8-18(21)24/h1-4,7-8,10-13,15,19H,5-6,9,14,27-28H2,(H,29,30)(H,31,33,34)/t19-/m0/s1.
What are the key properties of 4-(acridin-9-ylamino)-N-[(2S)-2,6-diaminohexanoyl]-3-nitrobenzamide?
4-(acridin-9-ylamino)-N-[(2S)-2,6-diaminohexanoyl]-3-nitrobenzamide has a molecular weight of 486.53 g/mol, XLogP of 3.75, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(acridin-9-ylamino)-N-[(2S)-2,6-diaminohexanoyl]-3-nitrobenzamide is sourced from PubChem (CID 53391565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).