(2S)-2-amino-N-[4-(10-prop-2-enylacridin-10-ium-9-yl)phenyl]propanamide

C25H24N3O+ — CID 87804245

IUPAC(2S)-2-amino-N-[4-(10-prop-2-enylacridin-10-ium-9-yl)phenyl]propanamide
SMILESC=CC[n+]1c2ccccc2c(-c2ccc(NC(=O)[C@H](C)N)cc2)c2ccccc21
InChIInChI=1S/C25H23N3O/c1-3-16-28-22-10-6-4-8-20(22)24(21-9-5-7-11-23(21)28)18-12-14-19(15-13-18)27-25(29)17(2)26/h3-15,17H,1,16,26H2,2H3/p+1/t17-/m0/s1
InChIKeyOWQWSDABYHPXBJ-KRWDZBQOSA-O
MW382.49 g/mol
LogP4.42
Rot. Bonds5

About (2S)-2-amino-N-[4-(10-prop-2-enylacridin-10-ium-9-yl)phenyl]propanamide

(2S)-2-amino-N-[4-(10-prop-2-enylacridin-10-ium-9-yl)phenyl]propanamide (PubChem CID 87804245) has the molecular formula C25H24N3O+ and a molecular weight of 382.49 g/mol. Its IUPAC name is (2S)-2-amino-N-[4-(10-prop-2-enylacridin-10-ium-9-yl)phenyl]propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[4-(10-prop-2-enylacridin-10-ium-9-yl)phenyl]propanamide
PubChem CID87804245
Molecular FormulaC25H24N3O+
Molecular Weight382.49 g/mol
Exact Mass382.19
IUPAC Name(2S)-2-amino-N-[4-(10-prop-2-enylacridin-10-ium-9-yl)phenyl]propanamide
SMILESC=CC[n+]1c2ccccc2c(-c2ccc(NC(=O)[C@H](C)N)cc2)c2ccccc21
InChIInChI=1S/C25H23N3O/c1-3-16-28-22-10-6-4-8-20(22)24(21-9-5-7-11-23(21)28)18-12-14-19(15-13-18)27-25(29)17(2)26/h3-15,17H,1,16,26H2,2H3/p+1/t17-/m0/s1
InChIKeyOWQWSDABYHPXBJ-KRWDZBQOSA-O
XLogP4.42
TPSA59.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[4-(10-prop-2-enylacridin-10-ium-9-yl)phenyl]propanamide?
The IUPAC name of (2S)-2-amino-N-[4-(10-prop-2-enylacridin-10-ium-9-yl)phenyl]propanamide (CID 87804245) is (2S)-2-amino-N-[4-(10-prop-2-enylacridin-10-ium-9-yl)phenyl]propanamide.
What is the SMILES notation for (2S)-2-amino-N-[4-(10-prop-2-enylacridin-10-ium-9-yl)phenyl]propanamide?
The canonical SMILES for (2S)-2-amino-N-[4-(10-prop-2-enylacridin-10-ium-9-yl)phenyl]propanamide is C=CC[n+]1c2ccccc2c(-c2ccc(NC(=O)[C@H](C)N)cc2)c2ccccc21.
What is the InChIKey of (2S)-2-amino-N-[4-(10-prop-2-enylacridin-10-ium-9-yl)phenyl]propanamide?
The InChIKey is OWQWSDABYHPXBJ-KRWDZBQOSA-O. The full InChI is InChI=1S/C25H23N3O/c1-3-16-28-22-10-6-4-8-20(22)24(21-9-5-7-11-23(21)28)18-12-14-19(15-13-18)27-25(29)17(2)26/h3-15,17H,1,16,26H2,2H3/p+1/t17-/m0/s1.
What are the key properties of (2S)-2-amino-N-[4-(10-prop-2-enylacridin-10-ium-9-yl)phenyl]propanamide?
(2S)-2-amino-N-[4-(10-prop-2-enylacridin-10-ium-9-yl)phenyl]propanamide has a molecular weight of 382.49 g/mol, XLogP of 4.42, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[4-(10-prop-2-enylacridin-10-ium-9-yl)phenyl]propanamide is sourced from PubChem (CID 87804245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).