N-[(1R,2R,4S)-4-[1H-imidazol-2-ylmethyl(methyl)carbamoyl]-2-propoxycyclohexyl]benzamide

C22H30N4O3 — CID 155914964

IUPACN-[(1R,2R,4S)-4-[1H-imidazol-2-ylmethyl(methyl)carbamoyl]-2-propoxycyclohexyl]benzamide
SMILESCCCO[C@@H]1C[C@@H](C(=O)N(C)Cc2ncc[nH]2)CC[C@H]1NC(=O)c1ccccc1
InChIInChI=1S/C22H30N4O3/c1-3-13-29-19-14-17(22(28)26(2)15-20-23-11-12-24-20)9-10-18(19)25-21(27)16-7-5-4-6-8-16/h4-8,11-12,17-19H,3,9-10,13-15H2,1-2H3,(H,23,24)(H,25,27)/t17-,18+,19+/m0/s1
InChIKeyGVNMHJLUDGGXRG-IPMKNSEASA-N
MW398.51 g/mol
LogP2.76
Rot. Bonds8

About N-[(1R,2R,4S)-4-[1H-imidazol-2-ylmethyl(methyl)carbamoyl]-2-propoxycyclohexyl]benzamide

N-[(1R,2R,4S)-4-[1H-imidazol-2-ylmethyl(methyl)carbamoyl]-2-propoxycyclohexyl]benzamide (PubChem CID 155914964) has the molecular formula C22H30N4O3 and a molecular weight of 398.51 g/mol. Its IUPAC name is N-[(1R,2R,4S)-4-[1H-imidazol-2-ylmethyl(methyl)carbamoyl]-2-propoxycyclohexyl]benzamide.

Molecular Properties

Compound NameN-[(1R,2R,4S)-4-[1H-imidazol-2-ylmethyl(methyl)carbamoyl]-2-propoxycyclohexyl]benzamide
PubChem CID155914964
Molecular FormulaC22H30N4O3
Molecular Weight398.51 g/mol
Exact Mass398.23
IUPAC NameN-[(1R,2R,4S)-4-[1H-imidazol-2-ylmethyl(methyl)carbamoyl]-2-propoxycyclohexyl]benzamide
SMILESCCCO[C@@H]1C[C@@H](C(=O)N(C)Cc2ncc[nH]2)CC[C@H]1NC(=O)c1ccccc1
InChIInChI=1S/C22H30N4O3/c1-3-13-29-19-14-17(22(28)26(2)15-20-23-11-12-24-20)9-10-18(19)25-21(27)16-7-5-4-6-8-16/h4-8,11-12,17-19H,3,9-10,13-15H2,1-2H3,(H,23,24)(H,25,27)/t17-,18+,19+/m0/s1
InChIKeyGVNMHJLUDGGXRG-IPMKNSEASA-N
XLogP2.76
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R,4S)-4-[1H-imidazol-2-ylmethyl(methyl)carbamoyl]-2-propoxycyclohexyl]benzamide?
The IUPAC name of N-[(1R,2R,4S)-4-[1H-imidazol-2-ylmethyl(methyl)carbamoyl]-2-propoxycyclohexyl]benzamide (CID 155914964) is N-[(1R,2R,4S)-4-[1H-imidazol-2-ylmethyl(methyl)carbamoyl]-2-propoxycyclohexyl]benzamide.
What is the SMILES notation for N-[(1R,2R,4S)-4-[1H-imidazol-2-ylmethyl(methyl)carbamoyl]-2-propoxycyclohexyl]benzamide?
The canonical SMILES for N-[(1R,2R,4S)-4-[1H-imidazol-2-ylmethyl(methyl)carbamoyl]-2-propoxycyclohexyl]benzamide is CCCO[C@@H]1C[C@@H](C(=O)N(C)Cc2ncc[nH]2)CC[C@H]1NC(=O)c1ccccc1.
What is the InChIKey of N-[(1R,2R,4S)-4-[1H-imidazol-2-ylmethyl(methyl)carbamoyl]-2-propoxycyclohexyl]benzamide?
The InChIKey is GVNMHJLUDGGXRG-IPMKNSEASA-N. The full InChI is InChI=1S/C22H30N4O3/c1-3-13-29-19-14-17(22(28)26(2)15-20-23-11-12-24-20)9-10-18(19)25-21(27)16-7-5-4-6-8-16/h4-8,11-12,17-19H,3,9-10,13-15H2,1-2H3,(H,23,24)(H,25,27)/t17-,18+,19+/m0/s1.
What are the key properties of N-[(1R,2R,4S)-4-[1H-imidazol-2-ylmethyl(methyl)carbamoyl]-2-propoxycyclohexyl]benzamide?
N-[(1R,2R,4S)-4-[1H-imidazol-2-ylmethyl(methyl)carbamoyl]-2-propoxycyclohexyl]benzamide has a molecular weight of 398.51 g/mol, XLogP of 2.76, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R,4S)-4-[1H-imidazol-2-ylmethyl(methyl)carbamoyl]-2-propoxycyclohexyl]benzamide is sourced from PubChem (CID 155914964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).