1H-benzimidazol-2-ylmethyl N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]carbamate

C24H25N5O3 — CID 46881752

IUPAC1H-benzimidazol-2-ylmethyl N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]carbamate
SMILESO=C(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)OCc1nc2ccccc2[nH]1
InChIInChI=1S/C24H25N5O3/c30-22(18-4-3-12-25-14-18)15-26-13-11-17-7-9-19(10-8-17)27-24(31)32-16-23-28-20-5-1-2-6-21(20)29-23/h1-10,12,14,22,26,30H,11,13,15-16H2,(H,27,31)(H,28,29)/t22-/m0/s1
InChIKeyQRZJOFWXOQQWKV-QFIPXVFZSA-N
MW431.50 g/mol
LogP3.57
Rot. Bonds9

About 1H-benzimidazol-2-ylmethyl N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]carbamate

1H-benzimidazol-2-ylmethyl N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]carbamate (PubChem CID 46881752) has the molecular formula C24H25N5O3 and a molecular weight of 431.50 g/mol. Its IUPAC name is 1H-benzimidazol-2-ylmethyl N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]carbamate.

Molecular Properties

Compound Name1H-benzimidazol-2-ylmethyl N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]carbamate
PubChem CID46881752
Molecular FormulaC24H25N5O3
Molecular Weight431.50 g/mol
Exact Mass431.20
IUPAC Name1H-benzimidazol-2-ylmethyl N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]carbamate
SMILESO=C(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)OCc1nc2ccccc2[nH]1
InChIInChI=1S/C24H25N5O3/c30-22(18-4-3-12-25-14-18)15-26-13-11-17-7-9-19(10-8-17)27-24(31)32-16-23-28-20-5-1-2-6-21(20)29-23/h1-10,12,14,22,26,30H,11,13,15-16H2,(H,27,31)(H,28,29)/t22-/m0/s1
InChIKeyQRZJOFWXOQQWKV-QFIPXVFZSA-N
XLogP3.57
TPSA112.16 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.50
LogP ≤ 53.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1H-benzimidazol-2-ylmethyl N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]carbamate?
The IUPAC name of 1H-benzimidazol-2-ylmethyl N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]carbamate (CID 46881752) is 1H-benzimidazol-2-ylmethyl N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]carbamate.
What is the SMILES notation for 1H-benzimidazol-2-ylmethyl N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]carbamate?
The canonical SMILES for 1H-benzimidazol-2-ylmethyl N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]carbamate is O=C(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)OCc1nc2ccccc2[nH]1.
What is the InChIKey of 1H-benzimidazol-2-ylmethyl N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]carbamate?
The InChIKey is QRZJOFWXOQQWKV-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H25N5O3/c30-22(18-4-3-12-25-14-18)15-26-13-11-17-7-9-19(10-8-17)27-24(31)32-16-23-28-20-5-1-2-6-21(20)29-23/h1-10,12,14,22,26,30H,11,13,15-16H2,(H,27,31)(H,28,29)/t22-/m0/s1.
What are the key properties of 1H-benzimidazol-2-ylmethyl N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]carbamate?
1H-benzimidazol-2-ylmethyl N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]carbamate has a molecular weight of 431.50 g/mol, XLogP of 3.57, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-benzimidazol-2-ylmethyl N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]carbamate is sourced from PubChem (CID 46881752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).