1-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]-3-[[2-(dimethylamino)-4-methylphenyl]methyl]-1-methylurea

C19H30N4O2 — CID 97242826

IUPAC1-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]-3-[[2-(dimethylamino)-4-methylphenyl]methyl]-1-methylurea
SMILESCC(=O)N1CC[C@H](CN(C)C(=O)NCc2ccc(C)cc2N(C)C)C1
InChIInChI=1S/C19H30N4O2/c1-14-6-7-17(18(10-14)21(3)4)11-20-19(25)22(5)12-16-8-9-23(13-16)15(2)24/h6-7,10,16H,8-9,11-13H2,1-5H3,(H,20,25)/t16-/m1/s1
InChIKeyCKANMNCQTIYGBX-MRXNPFEDSA-N
MW346.48 g/mol
LogP2.07
Rot. Bonds5

About 1-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]-3-[[2-(dimethylamino)-4-methylphenyl]methyl]-1-methylurea

1-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]-3-[[2-(dimethylamino)-4-methylphenyl]methyl]-1-methylurea (PubChem CID 97242826) has the molecular formula C19H30N4O2 and a molecular weight of 346.48 g/mol. Its IUPAC name is 1-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]-3-[[2-(dimethylamino)-4-methylphenyl]methyl]-1-methylurea.

Molecular Properties

Compound Name1-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]-3-[[2-(dimethylamino)-4-methylphenyl]methyl]-1-methylurea
PubChem CID97242826
Molecular FormulaC19H30N4O2
Molecular Weight346.48 g/mol
Exact Mass346.24
IUPAC Name1-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]-3-[[2-(dimethylamino)-4-methylphenyl]methyl]-1-methylurea
SMILESCC(=O)N1CC[C@H](CN(C)C(=O)NCc2ccc(C)cc2N(C)C)C1
InChIInChI=1S/C19H30N4O2/c1-14-6-7-17(18(10-14)21(3)4)11-20-19(25)22(5)12-16-8-9-23(13-16)15(2)24/h6-7,10,16H,8-9,11-13H2,1-5H3,(H,20,25)/t16-/m1/s1
InChIKeyCKANMNCQTIYGBX-MRXNPFEDSA-N
XLogP2.07
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.48
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]-3-[[2-(dimethylamino)-4-methylphenyl]methyl]-1-methylurea?
The IUPAC name of 1-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]-3-[[2-(dimethylamino)-4-methylphenyl]methyl]-1-methylurea (CID 97242826) is 1-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]-3-[[2-(dimethylamino)-4-methylphenyl]methyl]-1-methylurea.
What is the SMILES notation for 1-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]-3-[[2-(dimethylamino)-4-methylphenyl]methyl]-1-methylurea?
The canonical SMILES for 1-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]-3-[[2-(dimethylamino)-4-methylphenyl]methyl]-1-methylurea is CC(=O)N1CC[C@H](CN(C)C(=O)NCc2ccc(C)cc2N(C)C)C1.
What is the InChIKey of 1-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]-3-[[2-(dimethylamino)-4-methylphenyl]methyl]-1-methylurea?
The InChIKey is CKANMNCQTIYGBX-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H30N4O2/c1-14-6-7-17(18(10-14)21(3)4)11-20-19(25)22(5)12-16-8-9-23(13-16)15(2)24/h6-7,10,16H,8-9,11-13H2,1-5H3,(H,20,25)/t16-/m1/s1.
What are the key properties of 1-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]-3-[[2-(dimethylamino)-4-methylphenyl]methyl]-1-methylurea?
1-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]-3-[[2-(dimethylamino)-4-methylphenyl]methyl]-1-methylurea has a molecular weight of 346.48 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]-3-[[2-(dimethylamino)-4-methylphenyl]methyl]-1-methylurea is sourced from PubChem (CID 97242826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).