1-methyl-N-[[(2S,4S)-4-[methyl-[2-(N-methylanilino)ethyl]carbamoyl]oxolan-2-yl]methyl]imidazole-4-carboxamide

C21H29N5O3 — CID 166433106

IUPAC1-methyl-N-[[(2S,4S)-4-[methyl-[2-(N-methylanilino)ethyl]carbamoyl]oxolan-2-yl]methyl]imidazole-4-carboxamide
SMILESCN(CCN(C)c1ccccc1)C(=O)[C@@H]1CO[C@H](CNC(=O)c2cn(C)cn2)C1
InChIInChI=1S/C21H29N5O3/c1-24-13-19(23-15-24)20(27)22-12-18-11-16(14-29-18)21(28)26(3)10-9-25(2)17-7-5-4-6-8-17/h4-8,13,15-16,18H,9-12,14H2,1-3H3,(H,22,27)/t16-,18-/m0/s1
InChIKeyVRRZZRZOBMSJRR-WMZOPIPTSA-N
MW399.50 g/mol
LogP1.15
Rot. Bonds8

About 1-methyl-N-[[(2S,4S)-4-[methyl-[2-(N-methylanilino)ethyl]carbamoyl]oxolan-2-yl]methyl]imidazole-4-carboxamide

1-methyl-N-[[(2S,4S)-4-[methyl-[2-(N-methylanilino)ethyl]carbamoyl]oxolan-2-yl]methyl]imidazole-4-carboxamide (PubChem CID 166433106) has the molecular formula C21H29N5O3 and a molecular weight of 399.50 g/mol. Its IUPAC name is 1-methyl-N-[[(2S,4S)-4-[methyl-[2-(N-methylanilino)ethyl]carbamoyl]oxolan-2-yl]methyl]imidazole-4-carboxamide.

Molecular Properties

Compound Name1-methyl-N-[[(2S,4S)-4-[methyl-[2-(N-methylanilino)ethyl]carbamoyl]oxolan-2-yl]methyl]imidazole-4-carboxamide
PubChem CID166433106
Molecular FormulaC21H29N5O3
Molecular Weight399.50 g/mol
Exact Mass399.23
IUPAC Name1-methyl-N-[[(2S,4S)-4-[methyl-[2-(N-methylanilino)ethyl]carbamoyl]oxolan-2-yl]methyl]imidazole-4-carboxamide
SMILESCN(CCN(C)c1ccccc1)C(=O)[C@@H]1CO[C@H](CNC(=O)c2cn(C)cn2)C1
InChIInChI=1S/C21H29N5O3/c1-24-13-19(23-15-24)20(27)22-12-18-11-16(14-29-18)21(28)26(3)10-9-25(2)17-7-5-4-6-8-17/h4-8,13,15-16,18H,9-12,14H2,1-3H3,(H,22,27)/t16-,18-/m0/s1
InChIKeyVRRZZRZOBMSJRR-WMZOPIPTSA-N
XLogP1.15
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[[(2S,4S)-4-[methyl-[2-(N-methylanilino)ethyl]carbamoyl]oxolan-2-yl]methyl]imidazole-4-carboxamide?
The IUPAC name of 1-methyl-N-[[(2S,4S)-4-[methyl-[2-(N-methylanilino)ethyl]carbamoyl]oxolan-2-yl]methyl]imidazole-4-carboxamide (CID 166433106) is 1-methyl-N-[[(2S,4S)-4-[methyl-[2-(N-methylanilino)ethyl]carbamoyl]oxolan-2-yl]methyl]imidazole-4-carboxamide.
What is the SMILES notation for 1-methyl-N-[[(2S,4S)-4-[methyl-[2-(N-methylanilino)ethyl]carbamoyl]oxolan-2-yl]methyl]imidazole-4-carboxamide?
The canonical SMILES for 1-methyl-N-[[(2S,4S)-4-[methyl-[2-(N-methylanilino)ethyl]carbamoyl]oxolan-2-yl]methyl]imidazole-4-carboxamide is CN(CCN(C)c1ccccc1)C(=O)[C@@H]1CO[C@H](CNC(=O)c2cn(C)cn2)C1.
What is the InChIKey of 1-methyl-N-[[(2S,4S)-4-[methyl-[2-(N-methylanilino)ethyl]carbamoyl]oxolan-2-yl]methyl]imidazole-4-carboxamide?
The InChIKey is VRRZZRZOBMSJRR-WMZOPIPTSA-N. The full InChI is InChI=1S/C21H29N5O3/c1-24-13-19(23-15-24)20(27)22-12-18-11-16(14-29-18)21(28)26(3)10-9-25(2)17-7-5-4-6-8-17/h4-8,13,15-16,18H,9-12,14H2,1-3H3,(H,22,27)/t16-,18-/m0/s1.
What are the key properties of 1-methyl-N-[[(2S,4S)-4-[methyl-[2-(N-methylanilino)ethyl]carbamoyl]oxolan-2-yl]methyl]imidazole-4-carboxamide?
1-methyl-N-[[(2S,4S)-4-[methyl-[2-(N-methylanilino)ethyl]carbamoyl]oxolan-2-yl]methyl]imidazole-4-carboxamide has a molecular weight of 399.50 g/mol, XLogP of 1.15, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[[(2S,4S)-4-[methyl-[2-(N-methylanilino)ethyl]carbamoyl]oxolan-2-yl]methyl]imidazole-4-carboxamide is sourced from PubChem (CID 166433106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).