1-[2-(1H-benzimidazol-2-yl)ethyl]-3-[(2S,4S)-2-tert-butyloxan-4-yl]urea

C19H28N4O2 — CID 125136009

IUPAC1-[2-(1H-benzimidazol-2-yl)ethyl]-3-[(2S,4S)-2-tert-butyloxan-4-yl]urea
SMILESCC(C)(C)[C@@H]1C[C@@H](NC(=O)NCCc2nc3ccccc3[nH]2)CCO1
InChIInChI=1S/C19H28N4O2/c1-19(2,3)16-12-13(9-11-25-16)21-18(24)20-10-8-17-22-14-6-4-5-7-15(14)23-17/h4-7,13,16H,8-12H2,1-3H3,(H,22,23)(H2,20,21,24)/t13-,16-/m0/s1
InChIKeyKBDZVLFDPGBQQO-BBRMVZONSA-N
MW344.46 g/mol
LogP3.00
Rot. Bonds4

About 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-[(2S,4S)-2-tert-butyloxan-4-yl]urea

1-[2-(1H-benzimidazol-2-yl)ethyl]-3-[(2S,4S)-2-tert-butyloxan-4-yl]urea (PubChem CID 125136009) has the molecular formula C19H28N4O2 and a molecular weight of 344.46 g/mol. Its IUPAC name is 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-[(2S,4S)-2-tert-butyloxan-4-yl]urea.

Molecular Properties

Compound Name1-[2-(1H-benzimidazol-2-yl)ethyl]-3-[(2S,4S)-2-tert-butyloxan-4-yl]urea
PubChem CID125136009
Molecular FormulaC19H28N4O2
Molecular Weight344.46 g/mol
Exact Mass344.22
IUPAC Name1-[2-(1H-benzimidazol-2-yl)ethyl]-3-[(2S,4S)-2-tert-butyloxan-4-yl]urea
SMILESCC(C)(C)[C@@H]1C[C@@H](NC(=O)NCCc2nc3ccccc3[nH]2)CCO1
InChIInChI=1S/C19H28N4O2/c1-19(2,3)16-12-13(9-11-25-16)21-18(24)20-10-8-17-22-14-6-4-5-7-15(14)23-17/h4-7,13,16H,8-12H2,1-3H3,(H,22,23)(H2,20,21,24)/t13-,16-/m0/s1
InChIKeyKBDZVLFDPGBQQO-BBRMVZONSA-N
XLogP3.00
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-[(2S,4S)-2-tert-butyloxan-4-yl]urea with MolForge

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Related Compounds

1-[2-(1H-benzimidazol-2-yl)ethyl]-3-[(2S,4R)-2-tert-butyloxan-4-yl]urea
CID 125136010
1-[2-(1H-benzimidazol-2-yl)ethyl]-3-ethylurea
CID 43224751
2-amino-N-[2-(1H-benzimidazol-2-yl)ethyl]-2-(oxan-4-yl)acetamide
CID 120797230
(2R)-N-[2-(1H-benzimidazol-2-yl)ethyl]morpholine-2-carboxamide
CID 99824773
1-[2-(1H-benzimidazol-2-yl)ethyl]-3-(7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl)urea
CID 139008352
N-[2-(1H-benzimidazol-2-yl)ethyl]bicyclo[3.1.0]hexane-6-carboxamide
CID 79671903
(2S)-2-amino-N-[2-(1H-benzimidazol-2-yl)ethyl]-3,3-dimethylbutanamide;dihydrochloride
CID 119835126
N-[2-(1H-benzimidazol-2-yl)ethyl]-3-oxobutanamide
CID 110460612
3-acetamido-N-[2-(1H-benzimidazol-2-yl)ethyl]propanamide
CID 43229201
1-[3-(1H-benzimidazol-2-yl)propyl]-3-[1-(cyclopropylmethyl)pyrrolidin-3-yl]urea
CID 56793699
N-[2-(1H-benzimidazol-2-yl)ethyl]-2,2-difluoro-2-(4-fluorophenyl)acetamide
CID 48592900
(2R)-2-amino-N-[2-(1H-benzimidazol-2-yl)ethyl]propanamide
CID 119835125

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-[(2S,4S)-2-tert-butyloxan-4-yl]urea?
The IUPAC name of 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-[(2S,4S)-2-tert-butyloxan-4-yl]urea (CID 125136009) is 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-[(2S,4S)-2-tert-butyloxan-4-yl]urea.
What is the SMILES notation for 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-[(2S,4S)-2-tert-butyloxan-4-yl]urea?
The canonical SMILES for 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-[(2S,4S)-2-tert-butyloxan-4-yl]urea is CC(C)(C)[C@@H]1C[C@@H](NC(=O)NCCc2nc3ccccc3[nH]2)CCO1.
What is the InChIKey of 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-[(2S,4S)-2-tert-butyloxan-4-yl]urea?
The InChIKey is KBDZVLFDPGBQQO-BBRMVZONSA-N. The full InChI is InChI=1S/C19H28N4O2/c1-19(2,3)16-12-13(9-11-25-16)21-18(24)20-10-8-17-22-14-6-4-5-7-15(14)23-17/h4-7,13,16H,8-12H2,1-3H3,(H,22,23)(H2,20,21,24)/t13-,16-/m0/s1.
What are the key properties of 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-[(2S,4S)-2-tert-butyloxan-4-yl]urea?
1-[2-(1H-benzimidazol-2-yl)ethyl]-3-[(2S,4S)-2-tert-butyloxan-4-yl]urea has a molecular weight of 344.46 g/mol, XLogP of 3.00, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-[(2S,4S)-2-tert-butyloxan-4-yl]urea is sourced from PubChem (CID 125136009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).