[6-chloro-1-(oxan-2-yl)benzimidazol-4-yl]methylcarbamic acid

C14H16ClN3O3 — CID 71272416

IUPAC[6-chloro-1-(oxan-2-yl)benzimidazol-4-yl]methylcarbamic acid
SMILESO=C(O)NCc1cc(Cl)cc2c1ncn2C1CCCCO1
InChIInChI=1S/C14H16ClN3O3/c15-10-5-9(7-16-14(19)20)13-11(6-10)18(8-17-13)12-3-1-2-4-21-12/h5-6,8,12,16H,1-4,7H2,(H,19,20)
InChIKeySAMRSKYUINOVGW-UHFFFAOYSA-N
MW309.75 g/mol
LogP3.16
Rot. Bonds3

About [6-chloro-1-(oxan-2-yl)benzimidazol-4-yl]methylcarbamic acid

[6-chloro-1-(oxan-2-yl)benzimidazol-4-yl]methylcarbamic acid (PubChem CID 71272416) has the molecular formula C14H16ClN3O3 and a molecular weight of 309.75 g/mol. Its IUPAC name is [6-chloro-1-(oxan-2-yl)benzimidazol-4-yl]methylcarbamic acid.

Molecular Properties

Compound Name[6-chloro-1-(oxan-2-yl)benzimidazol-4-yl]methylcarbamic acid
PubChem CID71272416
Molecular FormulaC14H16ClN3O3
Molecular Weight309.75 g/mol
Exact Mass309.09
IUPAC Name[6-chloro-1-(oxan-2-yl)benzimidazol-4-yl]methylcarbamic acid
SMILESO=C(O)NCc1cc(Cl)cc2c1ncn2C1CCCCO1
InChIInChI=1S/C14H16ClN3O3/c15-10-5-9(7-16-14(19)20)13-11(6-10)18(8-17-13)12-3-1-2-4-21-12/h5-6,8,12,16H,1-4,7H2,(H,19,20)
InChIKeySAMRSKYUINOVGW-UHFFFAOYSA-N
XLogP3.16
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.75
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[2-chloro-9-(oxan-2-yl)purin-6-yl]phenyl] N-ethylcarbamate
CID 87466958
3-(oxan-2-yl)-7-pyridin-2-ylbenzimidazol-5-amine
CID 156539226
6-chloro-1-(oxan-2-yl)pyrazolo[4,5-b]pyridine
CID 121228968
4-methoxy-1-(oxan-2-yl)benzimidazole-5-carbaldehyde
CID 86694690
N-[[3-(oxan-2-yl)-7-phenylbenzimidazol-5-yl]methyl]-5-(2H-tetrazol-5-yl)pyrimidin-2-amine
CID 156563042
N-(2-cyanoethyl)-N-(4-fluoro-3-methoxyphenyl)-7-methyl-3-(oxan-2-yl)benzimidazole-5-carboxamide
CID 171799568
[6-ethoxy-9-(oxan-2-yl)purin-2-yl]urea
CID 102100714
2-chloro-5-[[[2-fluoro-9-(oxan-2-yl)purin-6-yl]amino]methyl]phenol
CID 162441132
3-[[[2-chloro-9-(oxan-2-yl)purin-6-yl]amino]methyl]-4-ethyl-6-methyl-1H-pyridin-2-one
CID 175836602
2-chloro-4-[[[9-(oxan-2-yl)purin-6-yl]amino]methyl]phenol
CID 53390775
4-bromo-6-chloro-2-methyl-1-(oxan-2-yl)benzimidazole
CID 71272508
5-bromo-6-methyl-1-(oxan-2-yl)benzimidazole
CID 71272225

Frequently Asked Questions

What is the IUPAC name of [6-chloro-1-(oxan-2-yl)benzimidazol-4-yl]methylcarbamic acid?
The IUPAC name of [6-chloro-1-(oxan-2-yl)benzimidazol-4-yl]methylcarbamic acid (CID 71272416) is [6-chloro-1-(oxan-2-yl)benzimidazol-4-yl]methylcarbamic acid.
What is the SMILES notation for [6-chloro-1-(oxan-2-yl)benzimidazol-4-yl]methylcarbamic acid?
The canonical SMILES for [6-chloro-1-(oxan-2-yl)benzimidazol-4-yl]methylcarbamic acid is O=C(O)NCc1cc(Cl)cc2c1ncn2C1CCCCO1.
What is the InChIKey of [6-chloro-1-(oxan-2-yl)benzimidazol-4-yl]methylcarbamic acid?
The InChIKey is SAMRSKYUINOVGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O3/c15-10-5-9(7-16-14(19)20)13-11(6-10)18(8-17-13)12-3-1-2-4-21-12/h5-6,8,12,16H,1-4,7H2,(H,19,20).
What are the key properties of [6-chloro-1-(oxan-2-yl)benzimidazol-4-yl]methylcarbamic acid?
[6-chloro-1-(oxan-2-yl)benzimidazol-4-yl]methylcarbamic acid has a molecular weight of 309.75 g/mol, XLogP of 3.16, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-chloro-1-(oxan-2-yl)benzimidazol-4-yl]methylcarbamic acid is sourced from PubChem (CID 71272416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).