1-methyl-1-[[(3S)-1-methylpyrrolidin-3-yl]methyl]-3-[(1R,2S)-2-propan-2-ylcyclohexyl]urea

C17H33N3O — CID 124865822

IUPAC1-methyl-1-[[(3S)-1-methylpyrrolidin-3-yl]methyl]-3-[(1R,2S)-2-propan-2-ylcyclohexyl]urea
SMILESCC(C)[C@@H]1CCCC[C@H]1NC(=O)N(C)C[C@H]1CCN(C)C1
InChIInChI=1S/C17H33N3O/c1-13(2)15-7-5-6-8-16(15)18-17(21)20(4)12-14-9-10-19(3)11-14/h13-16H,5-12H2,1-4H3,(H,18,21)/t14-,15-,16+/m0/s1
InChIKeyFKMNKGLAXVPNMQ-HRCADAONSA-N
MW295.47 g/mol
LogP2.79
Rot. Bonds4

About 1-methyl-1-[[(3S)-1-methylpyrrolidin-3-yl]methyl]-3-[(1R,2S)-2-propan-2-ylcyclohexyl]urea

1-methyl-1-[[(3S)-1-methylpyrrolidin-3-yl]methyl]-3-[(1R,2S)-2-propan-2-ylcyclohexyl]urea (PubChem CID 124865822) has the molecular formula C17H33N3O and a molecular weight of 295.47 g/mol. Its IUPAC name is 1-methyl-1-[[(3S)-1-methylpyrrolidin-3-yl]methyl]-3-[(1R,2S)-2-propan-2-ylcyclohexyl]urea.

Molecular Properties

Compound Name1-methyl-1-[[(3S)-1-methylpyrrolidin-3-yl]methyl]-3-[(1R,2S)-2-propan-2-ylcyclohexyl]urea
PubChem CID124865822
Molecular FormulaC17H33N3O
Molecular Weight295.47 g/mol
Exact Mass295.26
IUPAC Name1-methyl-1-[[(3S)-1-methylpyrrolidin-3-yl]methyl]-3-[(1R,2S)-2-propan-2-ylcyclohexyl]urea
SMILESCC(C)[C@@H]1CCCC[C@H]1NC(=O)N(C)C[C@H]1CCN(C)C1
InChIInChI=1S/C17H33N3O/c1-13(2)15-7-5-6-8-16(15)18-17(21)20(4)12-14-9-10-19(3)11-14/h13-16H,5-12H2,1-4H3,(H,18,21)/t14-,15-,16+/m0/s1
InChIKeyFKMNKGLAXVPNMQ-HRCADAONSA-N
XLogP2.79
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.47
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-[[(3S)-1-methylpyrrolidin-3-yl]methyl]-3-[(1R,2S)-2-propan-2-ylcyclohexyl]urea?
The IUPAC name of 1-methyl-1-[[(3S)-1-methylpyrrolidin-3-yl]methyl]-3-[(1R,2S)-2-propan-2-ylcyclohexyl]urea (CID 124865822) is 1-methyl-1-[[(3S)-1-methylpyrrolidin-3-yl]methyl]-3-[(1R,2S)-2-propan-2-ylcyclohexyl]urea.
What is the SMILES notation for 1-methyl-1-[[(3S)-1-methylpyrrolidin-3-yl]methyl]-3-[(1R,2S)-2-propan-2-ylcyclohexyl]urea?
The canonical SMILES for 1-methyl-1-[[(3S)-1-methylpyrrolidin-3-yl]methyl]-3-[(1R,2S)-2-propan-2-ylcyclohexyl]urea is CC(C)[C@@H]1CCCC[C@H]1NC(=O)N(C)C[C@H]1CCN(C)C1.
What is the InChIKey of 1-methyl-1-[[(3S)-1-methylpyrrolidin-3-yl]methyl]-3-[(1R,2S)-2-propan-2-ylcyclohexyl]urea?
The InChIKey is FKMNKGLAXVPNMQ-HRCADAONSA-N. The full InChI is InChI=1S/C17H33N3O/c1-13(2)15-7-5-6-8-16(15)18-17(21)20(4)12-14-9-10-19(3)11-14/h13-16H,5-12H2,1-4H3,(H,18,21)/t14-,15-,16+/m0/s1.
What are the key properties of 1-methyl-1-[[(3S)-1-methylpyrrolidin-3-yl]methyl]-3-[(1R,2S)-2-propan-2-ylcyclohexyl]urea?
1-methyl-1-[[(3S)-1-methylpyrrolidin-3-yl]methyl]-3-[(1R,2S)-2-propan-2-ylcyclohexyl]urea has a molecular weight of 295.47 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-[[(3S)-1-methylpyrrolidin-3-yl]methyl]-3-[(1R,2S)-2-propan-2-ylcyclohexyl]urea is sourced from PubChem (CID 124865822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).