N-[4-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]butyl]-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide

C31H38ClN3O3 — CID 122194884

IUPACN-[4-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]butyl]-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide
SMILESCc1c(C)c2c(c(C)c1O)CCC(C)(C(=O)NCCCCNc1c3c(nc4cc(Cl)ccc14)CCCC3)O2
InChIInChI=1S/C31H38ClN3O3/c1-18-19(2)29-22(20(3)28(18)36)13-14-31(4,38-29)30(37)34-16-8-7-15-33-27-23-9-5-6-10-25(23)35-26-17-21(32)11-12-24(26)27/h11-12,17,36H,5-10,13-16H2,1-4H3,(H,33,35)(H,34,37)
InChIKeyDUACEZNSYNKOQI-UHFFFAOYSA-N
MW536.12 g/mol
LogP6.49
Rot. Bonds7

About N-[4-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]butyl]-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide

N-[4-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]butyl]-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide (PubChem CID 122194884) has the molecular formula C31H38ClN3O3 and a molecular weight of 536.12 g/mol. Its IUPAC name is N-[4-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]butyl]-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]butyl]-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide
PubChem CID122194884
Molecular FormulaC31H38ClN3O3
Molecular Weight536.12 g/mol
Exact Mass535.26
IUPAC NameN-[4-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]butyl]-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide
SMILESCc1c(C)c2c(c(C)c1O)CCC(C)(C(=O)NCCCCNc1c3c(nc4cc(Cl)ccc14)CCCC3)O2
InChIInChI=1S/C31H38ClN3O3/c1-18-19(2)29-22(20(3)28(18)36)13-14-31(4,38-29)30(37)34-16-8-7-15-33-27-23-9-5-6-10-25(23)35-26-17-21(32)11-12-24(26)27/h11-12,17,36H,5-10,13-16H2,1-4H3,(H,33,35)(H,34,37)
InChIKeyDUACEZNSYNKOQI-UHFFFAOYSA-N
XLogP6.49
TPSA83.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.12
LogP ≤ 56.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]butyl]-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide?
The IUPAC name of N-[4-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]butyl]-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide (CID 122194884) is N-[4-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]butyl]-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide.
What is the SMILES notation for N-[4-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]butyl]-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide?
The canonical SMILES for N-[4-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]butyl]-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide is Cc1c(C)c2c(c(C)c1O)CCC(C)(C(=O)NCCCCNc1c3c(nc4cc(Cl)ccc14)CCCC3)O2.
What is the InChIKey of N-[4-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]butyl]-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide?
The InChIKey is DUACEZNSYNKOQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38ClN3O3/c1-18-19(2)29-22(20(3)28(18)36)13-14-31(4,38-29)30(37)34-16-8-7-15-33-27-23-9-5-6-10-25(23)35-26-17-21(32)11-12-24(26)27/h11-12,17,36H,5-10,13-16H2,1-4H3,(H,33,35)(H,34,37).
What are the key properties of N-[4-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]butyl]-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide?
N-[4-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]butyl]-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide has a molecular weight of 536.12 g/mol, XLogP of 6.49, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]butyl]-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide is sourced from PubChem (CID 122194884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).