N-[(2S)-1-(cyclohexylmethylamino)-3-hydroxy-1-oxopropan-2-yl]-3H-benzimidazole-5-carboxamide

C18H24N4O3 — CID 6723252

IUPACN-[(2S)-1-(cyclohexylmethylamino)-3-hydroxy-1-oxopropan-2-yl]-3H-benzimidazole-5-carboxamide
SMILESO=C(N[C@@H](CO)C(=O)NCC1CCCCC1)c1ccc2nc[nH]c2c1
InChIInChI=1S/C18H24N4O3/c23-10-16(18(25)19-9-12-4-2-1-3-5-12)22-17(24)13-6-7-14-15(8-13)21-11-20-14/h6-8,11-12,16,23H,1-5,9-10H2,(H,19,25)(H,20,21)(H,22,24)/t16-/m0/s1
InChIKeyPQUXMBCZMLIMJO-INIZCTEOSA-N
MW344.42 g/mol
LogP1.35
Rot. Bonds6

About N-[(2S)-1-(cyclohexylmethylamino)-3-hydroxy-1-oxopropan-2-yl]-3H-benzimidazole-5-carboxamide

N-[(2S)-1-(cyclohexylmethylamino)-3-hydroxy-1-oxopropan-2-yl]-3H-benzimidazole-5-carboxamide (PubChem CID 6723252) has the molecular formula C18H24N4O3 and a molecular weight of 344.42 g/mol. Its IUPAC name is N-[(2S)-1-(cyclohexylmethylamino)-3-hydroxy-1-oxopropan-2-yl]-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-(cyclohexylmethylamino)-3-hydroxy-1-oxopropan-2-yl]-3H-benzimidazole-5-carboxamide
PubChem CID6723252
Molecular FormulaC18H24N4O3
Molecular Weight344.42 g/mol
Exact Mass344.18
IUPAC NameN-[(2S)-1-(cyclohexylmethylamino)-3-hydroxy-1-oxopropan-2-yl]-3H-benzimidazole-5-carboxamide
SMILESO=C(N[C@@H](CO)C(=O)NCC1CCCCC1)c1ccc2nc[nH]c2c1
InChIInChI=1S/C18H24N4O3/c23-10-16(18(25)19-9-12-4-2-1-3-5-12)22-17(24)13-6-7-14-15(8-13)21-11-20-14/h6-8,11-12,16,23H,1-5,9-10H2,(H,19,25)(H,20,21)(H,22,24)/t16-/m0/s1
InChIKeyPQUXMBCZMLIMJO-INIZCTEOSA-N
XLogP1.35
TPSA107.11 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 51.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(cyclohexylmethylamino)-3-hydroxy-1-oxopropan-2-yl]-3H-benzimidazole-5-carboxamide?
The IUPAC name of N-[(2S)-1-(cyclohexylmethylamino)-3-hydroxy-1-oxopropan-2-yl]-3H-benzimidazole-5-carboxamide (CID 6723252) is N-[(2S)-1-(cyclohexylmethylamino)-3-hydroxy-1-oxopropan-2-yl]-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for N-[(2S)-1-(cyclohexylmethylamino)-3-hydroxy-1-oxopropan-2-yl]-3H-benzimidazole-5-carboxamide?
The canonical SMILES for N-[(2S)-1-(cyclohexylmethylamino)-3-hydroxy-1-oxopropan-2-yl]-3H-benzimidazole-5-carboxamide is O=C(N[C@@H](CO)C(=O)NCC1CCCCC1)c1ccc2nc[nH]c2c1.
What is the InChIKey of N-[(2S)-1-(cyclohexylmethylamino)-3-hydroxy-1-oxopropan-2-yl]-3H-benzimidazole-5-carboxamide?
The InChIKey is PQUXMBCZMLIMJO-INIZCTEOSA-N. The full InChI is InChI=1S/C18H24N4O3/c23-10-16(18(25)19-9-12-4-2-1-3-5-12)22-17(24)13-6-7-14-15(8-13)21-11-20-14/h6-8,11-12,16,23H,1-5,9-10H2,(H,19,25)(H,20,21)(H,22,24)/t16-/m0/s1.
What are the key properties of N-[(2S)-1-(cyclohexylmethylamino)-3-hydroxy-1-oxopropan-2-yl]-3H-benzimidazole-5-carboxamide?
N-[(2S)-1-(cyclohexylmethylamino)-3-hydroxy-1-oxopropan-2-yl]-3H-benzimidazole-5-carboxamide has a molecular weight of 344.42 g/mol, XLogP of 1.35, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(cyclohexylmethylamino)-3-hydroxy-1-oxopropan-2-yl]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 6723252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).