N-[1-(6-chloro-1H-benzimidazol-2-yl)-2,2-dimethylpropyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide

C22H31ClN4O3 — CID 21082311

IUPACN-[1-(6-chloro-1H-benzimidazol-2-yl)-2,2-dimethylpropyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide
SMILESCC(C)(C)C(NC(=O)C(CC1CCCC1)CN(O)C=O)c1nc2ccc(Cl)cc2[nH]1
InChIInChI=1S/C22H31ClN4O3/c1-22(2,3)19(20-24-17-9-8-16(23)11-18(17)25-20)26-21(29)15(12-27(30)13-28)10-14-6-4-5-7-14/h8-9,11,13-15,19,30H,4-7,10,12H2,1-3H3,(H,24,25)(H,26,29)
InChIKeyFCSXVRYIKKEIRG-UHFFFAOYSA-N
MW434.97 g/mol
LogP4.46
Rot. Bonds8

About N-[1-(6-chloro-1H-benzimidazol-2-yl)-2,2-dimethylpropyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide

N-[1-(6-chloro-1H-benzimidazol-2-yl)-2,2-dimethylpropyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide (PubChem CID 21082311) has the molecular formula C22H31ClN4O3 and a molecular weight of 434.97 g/mol. Its IUPAC name is N-[1-(6-chloro-1H-benzimidazol-2-yl)-2,2-dimethylpropyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide.

Molecular Properties

Compound NameN-[1-(6-chloro-1H-benzimidazol-2-yl)-2,2-dimethylpropyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide
PubChem CID21082311
Molecular FormulaC22H31ClN4O3
Molecular Weight434.97 g/mol
Exact Mass434.21
IUPAC NameN-[1-(6-chloro-1H-benzimidazol-2-yl)-2,2-dimethylpropyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide
SMILESCC(C)(C)C(NC(=O)C(CC1CCCC1)CN(O)C=O)c1nc2ccc(Cl)cc2[nH]1
InChIInChI=1S/C22H31ClN4O3/c1-22(2,3)19(20-24-17-9-8-16(23)11-18(17)25-20)26-21(29)15(12-27(30)13-28)10-14-6-4-5-7-14/h8-9,11,13-15,19,30H,4-7,10,12H2,1-3H3,(H,24,25)(H,26,29)
InChIKeyFCSXVRYIKKEIRG-UHFFFAOYSA-N
XLogP4.46
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.97
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-(6-chloro-1H-benzimidazol-2-yl)-2,2-dimethylpropyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide?
The IUPAC name of N-[1-(6-chloro-1H-benzimidazol-2-yl)-2,2-dimethylpropyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide (CID 21082311) is N-[1-(6-chloro-1H-benzimidazol-2-yl)-2,2-dimethylpropyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide.
What is the SMILES notation for N-[1-(6-chloro-1H-benzimidazol-2-yl)-2,2-dimethylpropyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide?
The canonical SMILES for N-[1-(6-chloro-1H-benzimidazol-2-yl)-2,2-dimethylpropyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide is CC(C)(C)C(NC(=O)C(CC1CCCC1)CN(O)C=O)c1nc2ccc(Cl)cc2[nH]1.
What is the InChIKey of N-[1-(6-chloro-1H-benzimidazol-2-yl)-2,2-dimethylpropyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide?
The InChIKey is FCSXVRYIKKEIRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31ClN4O3/c1-22(2,3)19(20-24-17-9-8-16(23)11-18(17)25-20)26-21(29)15(12-27(30)13-28)10-14-6-4-5-7-14/h8-9,11,13-15,19,30H,4-7,10,12H2,1-3H3,(H,24,25)(H,26,29).
What are the key properties of N-[1-(6-chloro-1H-benzimidazol-2-yl)-2,2-dimethylpropyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide?
N-[1-(6-chloro-1H-benzimidazol-2-yl)-2,2-dimethylpropyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide has a molecular weight of 434.97 g/mol, XLogP of 4.46, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(6-chloro-1H-benzimidazol-2-yl)-2,2-dimethylpropyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide is sourced from PubChem (CID 21082311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).