(Z)-but-2-enedioic acid;9-(butylamino)-3,3-dimethyl-2,4-dihydro-1H-acridin-1-ol

C23H30N2O5 — CID 6456060

IUPAC(Z)-but-2-enedioic acid;9-(butylamino)-3,3-dimethyl-2,4-dihydro-1H-acridin-1-ol
SMILESCCCCNc1c2c(nc3ccccc13)CC(C)(C)CC2O.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C19H26N2O.C4H4O4/c1-4-5-10-20-18-13-8-6-7-9-14(13)21-15-11-19(2,3)12-16(22)17(15)18;5-3(6)1-2-4(7)8/h6-9,16,22H,4-5,10-12H2,1-3H3,(H,20,21);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyMHGNWBCPHGEFJU-BTJKTKAUSA-N
MW414.50 g/mol
LogP4.16
Rot. Bonds6

About (Z)-but-2-enedioic acid;9-(butylamino)-3,3-dimethyl-2,4-dihydro-1H-acridin-1-ol

(Z)-but-2-enedioic acid;9-(butylamino)-3,3-dimethyl-2,4-dihydro-1H-acridin-1-ol (PubChem CID 6456060) has the molecular formula C23H30N2O5 and a molecular weight of 414.50 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;9-(butylamino)-3,3-dimethyl-2,4-dihydro-1H-acridin-1-ol.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;9-(butylamino)-3,3-dimethyl-2,4-dihydro-1H-acridin-1-ol
PubChem CID6456060
Molecular FormulaC23H30N2O5
Molecular Weight414.50 g/mol
Exact Mass414.22
IUPAC Name(Z)-but-2-enedioic acid;9-(butylamino)-3,3-dimethyl-2,4-dihydro-1H-acridin-1-ol
SMILESCCCCNc1c2c(nc3ccccc13)CC(C)(C)CC2O.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C19H26N2O.C4H4O4/c1-4-5-10-20-18-13-8-6-7-9-14(13)21-15-11-19(2,3)12-16(22)17(15)18;5-3(6)1-2-4(7)8/h6-9,16,22H,4-5,10-12H2,1-3H3,(H,20,21);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyMHGNWBCPHGEFJU-BTJKTKAUSA-N
XLogP4.16
TPSA119.75 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 54.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-but-2-enedioic acid;9-(butylamino)-3,3-dimethyl-2,4-dihydro-1H-acridin-1-ol with MolForge

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Launch Full Analysis

Related Compounds

hexadecyl-(1-hydroxy-3,3-dimethyl-2,4-dihydro-1H-acridin-9-yl)azanium;(E)-4-hydroxy-4-oxobut-2-enoate
CID 44654582
N-butyl-6,7,8,9,10,11-hexahydrocycloocta[b]quinolin-12-amine;hydrochloride
CID 24837218
(1S,13S)-N-hexyl-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4,6,8,10,14-hexaen-3-amine
CID 51040439
9-[2-(dimethylamino)ethylamino]-1,2,3,4-tetrahydroacridin-1-ol
CID 3025609
9-(ethylamino)-3,3-dimethyl-2,4-dihydroacridin-1-one;hydrochloride
CID 44668985
N-octyl-1,2,3,4-tetrahydroacridin-9-amine
CID 10018304
methyl 2-[4-(butylamino)-2-methylquinolin-3-yl]acetate
CID 110432495
N-(1,2,3,4-tetrahydroacridin-9-yl)pentanamide
CID 14880986
N-[4-(4-propylpiperazin-1-yl)butyl]acridin-9-amine;hydrochloride
CID 44531426
N-propyl-2,3-dihydro-1H-cyclopenta[b]quinolin-9-amine
CID 62202711
4-(1,2,3,4-tetrahydroacridin-9-ylamino)butylcarbamic acid
CID 118035689
N-(9-amino-1,2,3,4-tetrahydroacridin-1-yl)hexanamide
CID 14536422

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;9-(butylamino)-3,3-dimethyl-2,4-dihydro-1H-acridin-1-ol?
The IUPAC name of (Z)-but-2-enedioic acid;9-(butylamino)-3,3-dimethyl-2,4-dihydro-1H-acridin-1-ol (CID 6456060) is (Z)-but-2-enedioic acid;9-(butylamino)-3,3-dimethyl-2,4-dihydro-1H-acridin-1-ol.
What is the SMILES notation for (Z)-but-2-enedioic acid;9-(butylamino)-3,3-dimethyl-2,4-dihydro-1H-acridin-1-ol?
The canonical SMILES for (Z)-but-2-enedioic acid;9-(butylamino)-3,3-dimethyl-2,4-dihydro-1H-acridin-1-ol is CCCCNc1c2c(nc3ccccc13)CC(C)(C)CC2O.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;9-(butylamino)-3,3-dimethyl-2,4-dihydro-1H-acridin-1-ol?
The InChIKey is MHGNWBCPHGEFJU-BTJKTKAUSA-N. The full InChI is InChI=1S/C19H26N2O.C4H4O4/c1-4-5-10-20-18-13-8-6-7-9-14(13)21-15-11-19(2,3)12-16(22)17(15)18;5-3(6)1-2-4(7)8/h6-9,16,22H,4-5,10-12H2,1-3H3,(H,20,21);1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;9-(butylamino)-3,3-dimethyl-2,4-dihydro-1H-acridin-1-ol?
(Z)-but-2-enedioic acid;9-(butylamino)-3,3-dimethyl-2,4-dihydro-1H-acridin-1-ol has a molecular weight of 414.50 g/mol, XLogP of 4.16, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;9-(butylamino)-3,3-dimethyl-2,4-dihydro-1H-acridin-1-ol is sourced from PubChem (CID 6456060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).