(2S)-N-[3-(acridin-9-ylamino)-5-(hydroxymethyl)phenyl]-2,6-diaminohexanamide

C26H29N5O2 — CID 21359233

IUPAC(2S)-N-[3-(acridin-9-ylamino)-5-(hydroxymethyl)phenyl]-2,6-diaminohexanamide
SMILESNCCCC[C@H](N)C(=O)Nc1cc(CO)cc(Nc2c3ccccc3nc3ccccc23)c1
InChIInChI=1S/C26H29N5O2/c27-12-6-5-9-22(28)26(33)30-19-14-17(16-32)13-18(15-19)29-25-20-7-1-3-10-23(20)31-24-11-4-2-8-21(24)25/h1-4,7-8,10-11,13-15,22,32H,5-6,9,12,16,27-28H2,(H,29,31)(H,30,33)/t22-/m0/s1
InChIKeyMOMBDLMRYOLCII-QFIPXVFZSA-N
MW443.55 g/mol
LogP4.02
Rot. Bonds9

About (2S)-N-[3-(acridin-9-ylamino)-5-(hydroxymethyl)phenyl]-2,6-diaminohexanamide

(2S)-N-[3-(acridin-9-ylamino)-5-(hydroxymethyl)phenyl]-2,6-diaminohexanamide (PubChem CID 21359233) has the molecular formula C26H29N5O2 and a molecular weight of 443.55 g/mol. Its IUPAC name is (2S)-N-[3-(acridin-9-ylamino)-5-(hydroxymethyl)phenyl]-2,6-diaminohexanamide.

Molecular Properties

Compound Name(2S)-N-[3-(acridin-9-ylamino)-5-(hydroxymethyl)phenyl]-2,6-diaminohexanamide
PubChem CID21359233
Molecular FormulaC26H29N5O2
Molecular Weight443.55 g/mol
Exact Mass443.23
IUPAC Name(2S)-N-[3-(acridin-9-ylamino)-5-(hydroxymethyl)phenyl]-2,6-diaminohexanamide
SMILESNCCCC[C@H](N)C(=O)Nc1cc(CO)cc(Nc2c3ccccc3nc3ccccc23)c1
InChIInChI=1S/C26H29N5O2/c27-12-6-5-9-22(28)26(33)30-19-14-17(16-32)13-18(15-19)29-25-20-7-1-3-10-23(20)31-24-11-4-2-8-21(24)25/h1-4,7-8,10-11,13-15,22,32H,5-6,9,12,16,27-28H2,(H,29,31)(H,30,33)/t22-/m0/s1
InChIKeyMOMBDLMRYOLCII-QFIPXVFZSA-N
XLogP4.02
TPSA126.29 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 54.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(acridin-9-ylamino)-5-(hydroxymethyl)phenyl]-2-aminopropanamide
CID 11315175
[3,5-bis(acridin-9-ylamino)phenyl]methanol
CID 10368395
N-[3-(acridin-9-ylamino)-5-(hydroxymethyl)phenyl]-2-ethyl-4-oxopentanamide
CID 18962402
[2-[3-(acridin-9-ylamino)-5-(hydroxymethyl)anilino]-2-oxoethyl]carbamic acid
CID 22994845
2-[3-(acridin-9-ylamino)-5-(hydroxymethyl)anilino]propanoic acid
CID 18962341
2-[3-(acridin-9-ylamino)-5-(hydroxymethyl)anilino]acetic acid
CID 18962347
1-[3-(acridin-9-ylamino)-5-(hydroxymethyl)phenyl]-3-(3-fluorophenyl)urea
CID 87605863
2,6-diamino-N-[3,5-bis(2-phenylethynyl)phenyl]hexanamide
CID 70974540
4-(acridin-9-ylamino)-N-[(2S)-2,6-diaminohexanoyl]-3-nitrobenzamide
CID 53391565
carbonic acid;(2S)-2,5-diamino-N-naphthalen-2-ylpentanamide
CID 90473324
(2S)-2,6-diamino-N-(2-hydroxyphenyl)hexanamide
CID 172827982
(2S)-2,6-diamino-N-[(2R)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]hexanamide
CID 11697755

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[3-(acridin-9-ylamino)-5-(hydroxymethyl)phenyl]-2,6-diaminohexanamide?
The IUPAC name of (2S)-N-[3-(acridin-9-ylamino)-5-(hydroxymethyl)phenyl]-2,6-diaminohexanamide (CID 21359233) is (2S)-N-[3-(acridin-9-ylamino)-5-(hydroxymethyl)phenyl]-2,6-diaminohexanamide.
What is the SMILES notation for (2S)-N-[3-(acridin-9-ylamino)-5-(hydroxymethyl)phenyl]-2,6-diaminohexanamide?
The canonical SMILES for (2S)-N-[3-(acridin-9-ylamino)-5-(hydroxymethyl)phenyl]-2,6-diaminohexanamide is NCCCC[C@H](N)C(=O)Nc1cc(CO)cc(Nc2c3ccccc3nc3ccccc23)c1.
What is the InChIKey of (2S)-N-[3-(acridin-9-ylamino)-5-(hydroxymethyl)phenyl]-2,6-diaminohexanamide?
The InChIKey is MOMBDLMRYOLCII-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H29N5O2/c27-12-6-5-9-22(28)26(33)30-19-14-17(16-32)13-18(15-19)29-25-20-7-1-3-10-23(20)31-24-11-4-2-8-21(24)25/h1-4,7-8,10-11,13-15,22,32H,5-6,9,12,16,27-28H2,(H,29,31)(H,30,33)/t22-/m0/s1.
What are the key properties of (2S)-N-[3-(acridin-9-ylamino)-5-(hydroxymethyl)phenyl]-2,6-diaminohexanamide?
(2S)-N-[3-(acridin-9-ylamino)-5-(hydroxymethyl)phenyl]-2,6-diaminohexanamide has a molecular weight of 443.55 g/mol, XLogP of 4.02, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[3-(acridin-9-ylamino)-5-(hydroxymethyl)phenyl]-2,6-diaminohexanamide is sourced from PubChem (CID 21359233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).