1-methyl-3-[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl]-1-[(1-phenylcyclopropyl)methyl]urea

C20H32N4O — CID 99826059

IUPAC1-methyl-3-[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl]-1-[(1-phenylcyclopropyl)methyl]urea
SMILESC[C@@H](CN1CCN(C)CC1)NC(=O)N(C)CC1(c2ccccc2)CC1
InChIInChI=1S/C20H32N4O/c1-17(15-24-13-11-22(2)12-14-24)21-19(25)23(3)16-20(9-10-20)18-7-5-4-6-8-18/h4-8,17H,9-16H2,1-3H3,(H,21,25)/t17-/m0/s1
InChIKeyLZLXAIBPLMZDTR-KRWDZBQOSA-N
MW344.50 g/mol
LogP2.00
Rot. Bonds6

About 1-methyl-3-[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl]-1-[(1-phenylcyclopropyl)methyl]urea

1-methyl-3-[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl]-1-[(1-phenylcyclopropyl)methyl]urea (PubChem CID 99826059) has the molecular formula C20H32N4O and a molecular weight of 344.50 g/mol. Its IUPAC name is 1-methyl-3-[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl]-1-[(1-phenylcyclopropyl)methyl]urea.

Molecular Properties

Compound Name1-methyl-3-[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl]-1-[(1-phenylcyclopropyl)methyl]urea
PubChem CID99826059
Molecular FormulaC20H32N4O
Molecular Weight344.50 g/mol
Exact Mass344.26
IUPAC Name1-methyl-3-[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl]-1-[(1-phenylcyclopropyl)methyl]urea
SMILESC[C@@H](CN1CCN(C)CC1)NC(=O)N(C)CC1(c2ccccc2)CC1
InChIInChI=1S/C20H32N4O/c1-17(15-24-13-11-22(2)12-14-24)21-19(25)23(3)16-20(9-10-20)18-7-5-4-6-8-18/h4-8,17H,9-16H2,1-3H3,(H,21,25)/t17-/m0/s1
InChIKeyLZLXAIBPLMZDTR-KRWDZBQOSA-N
XLogP2.00
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-methyl-3-[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl]-1-[(1-phenylcyclopropyl)methyl]urea with MolForge

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Related Compounds

3-but-3-en-2-yl-1-methyl-1-[(1-phenylcyclopropyl)methyl]urea
CID 91661765
2-methyl-1-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-[(1-phenylcyclopropyl)methyl]guanidine
CID 111857286
N,N-dimethyl-2-(4-methylpiperazin-1-yl)-1-phenylethanamine
CID 143114177
2-chloro-N-methyl-N-[(1-phenylcyclopropyl)methyl]acetamide
CID 166414654
1-[(2R)-1-(4-methylpiperazin-1-yl)propan-2-yl]-3-[(3-phenylcyclobutyl)methyl]urea
CID 124872768
N-[1-(4-benzylpiperazin-1-yl)propan-2-yl]-2-(dimethylamino)-2-phenylacetamide
CID 110624489
N-[(1-methyl-4-phenylpiperidin-4-yl)methyl]-3-(4-methylpiperazin-1-yl)propanamide
CID 118776370
2-methyl-3-[methyl(1-pyrrolidin-1-ylpropan-2-ylcarbamoyl)amino]propanoic acid
CID 55007380
3-[[(2R)-1,1-dioxothiolan-2-yl]methyl]-1-methyl-1-[(1-phenylcyclopropyl)methyl]urea
CID 99788559
2-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-N-[(1-phenylcyclobutyl)methyl]acetamide
CID 95312893
1-methyl-3-[4-[(S)-methylsulfinyl]phenyl]-1-[(1-phenylcyclopropyl)methyl]urea
CID 99830156
4-(2-phenylethyl)-N-[(2S)-1-pyrrolidin-1-ylpropan-2-yl]piperazine-1-carboxamide
CID 125445404

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl]-1-[(1-phenylcyclopropyl)methyl]urea?
The IUPAC name of 1-methyl-3-[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl]-1-[(1-phenylcyclopropyl)methyl]urea (CID 99826059) is 1-methyl-3-[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl]-1-[(1-phenylcyclopropyl)methyl]urea.
What is the SMILES notation for 1-methyl-3-[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl]-1-[(1-phenylcyclopropyl)methyl]urea?
The canonical SMILES for 1-methyl-3-[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl]-1-[(1-phenylcyclopropyl)methyl]urea is C[C@@H](CN1CCN(C)CC1)NC(=O)N(C)CC1(c2ccccc2)CC1.
What is the InChIKey of 1-methyl-3-[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl]-1-[(1-phenylcyclopropyl)methyl]urea?
The InChIKey is LZLXAIBPLMZDTR-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H32N4O/c1-17(15-24-13-11-22(2)12-14-24)21-19(25)23(3)16-20(9-10-20)18-7-5-4-6-8-18/h4-8,17H,9-16H2,1-3H3,(H,21,25)/t17-/m0/s1.
What are the key properties of 1-methyl-3-[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl]-1-[(1-phenylcyclopropyl)methyl]urea?
1-methyl-3-[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl]-1-[(1-phenylcyclopropyl)methyl]urea has a molecular weight of 344.50 g/mol, XLogP of 2.00, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl]-1-[(1-phenylcyclopropyl)methyl]urea is sourced from PubChem (CID 99826059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).