N-(3-chloro-9,10-dioxoanthracen-2-yl)-2-[(3,4-dimethoxyphenyl)methyl-methylamino]propanamide

C27H25ClN2O5 — CID 42911487

IUPACN-(3-chloro-9,10-dioxoanthracen-2-yl)-2-[(3,4-dimethoxyphenyl)methyl-methylamino]propanamide
SMILESCOc1ccc(CN(C)C(C)C(=O)Nc2cc3c(cc2Cl)C(=O)c2ccccc2C3=O)cc1OC
InChIInChI=1S/C27H25ClN2O5/c1-15(30(2)14-16-9-10-23(34-3)24(11-16)35-4)27(33)29-22-13-20-19(12-21(22)28)25(31)17-7-5-6-8-18(17)26(20)32/h5-13,15H,14H2,1-4H3,(H,29,33)
InChIKeyWBEFQMUHRUJFQT-UHFFFAOYSA-N
MW492.96 g/mol
LogP4.59
Rot. Bonds7

About N-(3-chloro-9,10-dioxoanthracen-2-yl)-2-[(3,4-dimethoxyphenyl)methyl-methylamino]propanamide

N-(3-chloro-9,10-dioxoanthracen-2-yl)-2-[(3,4-dimethoxyphenyl)methyl-methylamino]propanamide (PubChem CID 42911487) has the molecular formula C27H25ClN2O5 and a molecular weight of 492.96 g/mol. Its IUPAC name is N-(3-chloro-9,10-dioxoanthracen-2-yl)-2-[(3,4-dimethoxyphenyl)methyl-methylamino]propanamide.

Molecular Properties

Compound NameN-(3-chloro-9,10-dioxoanthracen-2-yl)-2-[(3,4-dimethoxyphenyl)methyl-methylamino]propanamide
PubChem CID42911487
Molecular FormulaC27H25ClN2O5
Molecular Weight492.96 g/mol
Exact Mass492.15
IUPAC NameN-(3-chloro-9,10-dioxoanthracen-2-yl)-2-[(3,4-dimethoxyphenyl)methyl-methylamino]propanamide
SMILESCOc1ccc(CN(C)C(C)C(=O)Nc2cc3c(cc2Cl)C(=O)c2ccccc2C3=O)cc1OC
InChIInChI=1S/C27H25ClN2O5/c1-15(30(2)14-16-9-10-23(34-3)24(11-16)35-4)27(33)29-22-13-20-19(12-21(22)28)25(31)17-7-5-6-8-18(17)26(20)32/h5-13,15H,14H2,1-4H3,(H,29,33)
InChIKeyWBEFQMUHRUJFQT-UHFFFAOYSA-N
XLogP4.59
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.96
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-(2-chlorophenyl)-2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propanamide
CID 9461268
(2R)-N-(3-chloro-2-methylphenyl)-2-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]propanamide
CID 9494560
(2S)-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-N-(2-methoxyphenyl)propanamide
CID 9432375
methyl N-[(2S)-2-[(3,4-dimethoxyphenyl)methyl-methylamino]propanoyl]carbamate
CID 8845343
(2R)-2-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]-N-naphthalen-1-ylpropanamide
CID 8798163
(2R)-2-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]-N-(2-methoxy-5-methylphenyl)propanamide
CID 9494576
2-[(3-chlorophenyl)methyl-methylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide
CID 55525636
(2R)-2-[benzyl(methyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide
CID 32727323
2-[benzyl(methyl)amino]-N-(2-methoxyphenyl)propanamide
CID 42911817
(2R)-2-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]-N-(2-nitrophenyl)propanamide
CID 8515183
(2R)-N-(3-chloro-4-methoxyphenyl)-2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propanamide
CID 9461401
(2S)-2-[(6-methoxynaphthalen-2-yl)methyl-methylamino]-N-(2-methoxyphenyl)propanamide
CID 9054255

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-9,10-dioxoanthracen-2-yl)-2-[(3,4-dimethoxyphenyl)methyl-methylamino]propanamide?
The IUPAC name of N-(3-chloro-9,10-dioxoanthracen-2-yl)-2-[(3,4-dimethoxyphenyl)methyl-methylamino]propanamide (CID 42911487) is N-(3-chloro-9,10-dioxoanthracen-2-yl)-2-[(3,4-dimethoxyphenyl)methyl-methylamino]propanamide.
What is the SMILES notation for N-(3-chloro-9,10-dioxoanthracen-2-yl)-2-[(3,4-dimethoxyphenyl)methyl-methylamino]propanamide?
The canonical SMILES for N-(3-chloro-9,10-dioxoanthracen-2-yl)-2-[(3,4-dimethoxyphenyl)methyl-methylamino]propanamide is COc1ccc(CN(C)C(C)C(=O)Nc2cc3c(cc2Cl)C(=O)c2ccccc2C3=O)cc1OC.
What is the InChIKey of N-(3-chloro-9,10-dioxoanthracen-2-yl)-2-[(3,4-dimethoxyphenyl)methyl-methylamino]propanamide?
The InChIKey is WBEFQMUHRUJFQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN2O5/c1-15(30(2)14-16-9-10-23(34-3)24(11-16)35-4)27(33)29-22-13-20-19(12-21(22)28)25(31)17-7-5-6-8-18(17)26(20)32/h5-13,15H,14H2,1-4H3,(H,29,33).
What are the key properties of N-(3-chloro-9,10-dioxoanthracen-2-yl)-2-[(3,4-dimethoxyphenyl)methyl-methylamino]propanamide?
N-(3-chloro-9,10-dioxoanthracen-2-yl)-2-[(3,4-dimethoxyphenyl)methyl-methylamino]propanamide has a molecular weight of 492.96 g/mol, XLogP of 4.59, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-9,10-dioxoanthracen-2-yl)-2-[(3,4-dimethoxyphenyl)methyl-methylamino]propanamide is sourced from PubChem (CID 42911487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).