7-chloro-N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]-1,3-benzodioxole-5-carboxamide

C19H16ClN3O3 — CID 31357742

IUPAC7-chloro-N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]-1,3-benzodioxole-5-carboxamide
SMILESCn1ccnc1[C@@H](NC(=O)c1cc(Cl)c2c(c1)OCO2)c1ccccc1
InChIInChI=1S/C19H16ClN3O3/c1-23-8-7-21-18(23)16(12-5-3-2-4-6-12)22-19(24)13-9-14(20)17-15(10-13)25-11-26-17/h2-10,16H,11H2,1H3,(H,22,24)/t16-/m0/s1
InChIKeyBUHLDPKXUZYMAR-INIZCTEOSA-N
MW369.81 g/mol
LogP3.32
Rot. Bonds4

About 7-chloro-N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]-1,3-benzodioxole-5-carboxamide

7-chloro-N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 31357742) has the molecular formula C19H16ClN3O3 and a molecular weight of 369.81 g/mol. Its IUPAC name is 7-chloro-N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound Name7-chloro-N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]-1,3-benzodioxole-5-carboxamide
PubChem CID31357742
Molecular FormulaC19H16ClN3O3
Molecular Weight369.81 g/mol
Exact Mass369.09
IUPAC Name7-chloro-N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]-1,3-benzodioxole-5-carboxamide
SMILESCn1ccnc1[C@@H](NC(=O)c1cc(Cl)c2c(c1)OCO2)c1ccccc1
InChIInChI=1S/C19H16ClN3O3/c1-23-8-7-21-18(23)16(12-5-3-2-4-6-12)22-19(24)13-9-14(20)17-15(10-13)25-11-26-17/h2-10,16H,11H2,1H3,(H,22,24)/t16-/m0/s1
InChIKeyBUHLDPKXUZYMAR-INIZCTEOSA-N
XLogP3.32
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.81
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

7-chloro-N-[(1-methylimidazol-2-yl)-phenylmethyl]-1,3-benzodioxole-5-carboxamide
CID 47014626
3,5-dichloro-N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]benzamide
CID 40809427
7-chloro-N-[phenyl(pyridin-2-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 51184964
3,5-difluoro-N-[(1-methylimidazol-2-yl)-phenylmethyl]benzamide
CID 17495226
N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 31359845
N-[(1-methylimidazol-2-yl)-phenylmethyl]pyridine-3-carboxamide
CID 42924147
N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]pyridine-3-carboxamide
CID 31356933
N-[(R)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-4-phenylbenzamide
CID 27034422
3-fluoro-4-methyl-N-[(1-methylimidazol-2-yl)-phenylmethyl]benzamide
CID 17451841
3-methoxy-N-[(1-methylimidazol-2-yl)-phenylmethyl]benzamide
CID 51259902
N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]-4-methylsulfonylbenzamide
CID 25339297
3,6-dichloro-N-[(1-methylimidazol-2-yl)-phenylmethyl]pyridine-2-carboxamide
CID 42924153

Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of 7-chloro-N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]-1,3-benzodioxole-5-carboxamide (CID 31357742) is 7-chloro-N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for 7-chloro-N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for 7-chloro-N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]-1,3-benzodioxole-5-carboxamide is Cn1ccnc1[C@@H](NC(=O)c1cc(Cl)c2c(c1)OCO2)c1ccccc1.
What is the InChIKey of 7-chloro-N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is BUHLDPKXUZYMAR-INIZCTEOSA-N. The full InChI is InChI=1S/C19H16ClN3O3/c1-23-8-7-21-18(23)16(12-5-3-2-4-6-12)22-19(24)13-9-14(20)17-15(10-13)25-11-26-17/h2-10,16H,11H2,1H3,(H,22,24)/t16-/m0/s1.
What are the key properties of 7-chloro-N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]-1,3-benzodioxole-5-carboxamide?
7-chloro-N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 369.81 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 31357742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).