5-chloro-2-methoxy-4-[(5-methyl-4,5-dihydro-1H-imidazol-2-yl)amino]-N-[(1-prop-2-enylpyrrolidin-2-yl)methyl]benzamide

C20H28ClN5O2 — CID 3066760

IUPAC5-chloro-2-methoxy-4-[(5-methyl-4,5-dihydro-1H-imidazol-2-yl)amino]-N-[(1-prop-2-enylpyrrolidin-2-yl)methyl]benzamide
SMILESC=CCN1CCCC1CNC(=O)c1cc(Cl)c(NC2=NCC(C)N2)cc1OC
InChIInChI=1S/C20H28ClN5O2/c1-4-7-26-8-5-6-14(26)12-22-19(27)15-9-16(21)17(10-18(15)28-3)25-20-23-11-13(2)24-20/h4,9-10,13-14H,1,5-8,11-12H2,2-3H3,(H,22,27)(H2,23,24,25)
InChIKeySYYOYCDVHJPEEX-UHFFFAOYSA-N
MW405.93 g/mol
LogP2.49
Rot. Bonds7

About 5-chloro-2-methoxy-4-[(5-methyl-4,5-dihydro-1H-imidazol-2-yl)amino]-N-[(1-prop-2-enylpyrrolidin-2-yl)methyl]benzamide

5-chloro-2-methoxy-4-[(5-methyl-4,5-dihydro-1H-imidazol-2-yl)amino]-N-[(1-prop-2-enylpyrrolidin-2-yl)methyl]benzamide (PubChem CID 3066760) has the molecular formula C20H28ClN5O2 and a molecular weight of 405.93 g/mol. Its IUPAC name is 5-chloro-2-methoxy-4-[(5-methyl-4,5-dihydro-1H-imidazol-2-yl)amino]-N-[(1-prop-2-enylpyrrolidin-2-yl)methyl]benzamide.

Molecular Properties

Compound Name5-chloro-2-methoxy-4-[(5-methyl-4,5-dihydro-1H-imidazol-2-yl)amino]-N-[(1-prop-2-enylpyrrolidin-2-yl)methyl]benzamide
PubChem CID3066760
Molecular FormulaC20H28ClN5O2
Molecular Weight405.93 g/mol
Exact Mass405.19
IUPAC Name5-chloro-2-methoxy-4-[(5-methyl-4,5-dihydro-1H-imidazol-2-yl)amino]-N-[(1-prop-2-enylpyrrolidin-2-yl)methyl]benzamide
SMILESC=CCN1CCCC1CNC(=O)c1cc(Cl)c(NC2=NCC(C)N2)cc1OC
InChIInChI=1S/C20H28ClN5O2/c1-4-7-26-8-5-6-14(26)12-22-19(27)15-9-16(21)17(10-18(15)28-3)25-20-23-11-13(2)24-20/h4,9-10,13-14H,1,5-8,11-12H2,2-3H3,(H,22,27)(H2,23,24,25)
InChIKeySYYOYCDVHJPEEX-UHFFFAOYSA-N
XLogP2.49
TPSA77.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.93
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methoxy-4-[(5-methyl-4,5-dihydro-1H-imidazol-2-yl)amino]-N-[(1-prop-2-enylpyrrolidin-2-yl)methyl]benzamide?
The IUPAC name of 5-chloro-2-methoxy-4-[(5-methyl-4,5-dihydro-1H-imidazol-2-yl)amino]-N-[(1-prop-2-enylpyrrolidin-2-yl)methyl]benzamide (CID 3066760) is 5-chloro-2-methoxy-4-[(5-methyl-4,5-dihydro-1H-imidazol-2-yl)amino]-N-[(1-prop-2-enylpyrrolidin-2-yl)methyl]benzamide.
What is the SMILES notation for 5-chloro-2-methoxy-4-[(5-methyl-4,5-dihydro-1H-imidazol-2-yl)amino]-N-[(1-prop-2-enylpyrrolidin-2-yl)methyl]benzamide?
The canonical SMILES for 5-chloro-2-methoxy-4-[(5-methyl-4,5-dihydro-1H-imidazol-2-yl)amino]-N-[(1-prop-2-enylpyrrolidin-2-yl)methyl]benzamide is C=CCN1CCCC1CNC(=O)c1cc(Cl)c(NC2=NCC(C)N2)cc1OC.
What is the InChIKey of 5-chloro-2-methoxy-4-[(5-methyl-4,5-dihydro-1H-imidazol-2-yl)amino]-N-[(1-prop-2-enylpyrrolidin-2-yl)methyl]benzamide?
The InChIKey is SYYOYCDVHJPEEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClN5O2/c1-4-7-26-8-5-6-14(26)12-22-19(27)15-9-16(21)17(10-18(15)28-3)25-20-23-11-13(2)24-20/h4,9-10,13-14H,1,5-8,11-12H2,2-3H3,(H,22,27)(H2,23,24,25).
What are the key properties of 5-chloro-2-methoxy-4-[(5-methyl-4,5-dihydro-1H-imidazol-2-yl)amino]-N-[(1-prop-2-enylpyrrolidin-2-yl)methyl]benzamide?
5-chloro-2-methoxy-4-[(5-methyl-4,5-dihydro-1H-imidazol-2-yl)amino]-N-[(1-prop-2-enylpyrrolidin-2-yl)methyl]benzamide has a molecular weight of 405.93 g/mol, XLogP of 2.49, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methoxy-4-[(5-methyl-4,5-dihydro-1H-imidazol-2-yl)amino]-N-[(1-prop-2-enylpyrrolidin-2-yl)methyl]benzamide is sourced from PubChem (CID 3066760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).