1-benzyl-3-methyl-1-[1-[3-methyl-2-(propan-2-ylideneamino)but-2-enyl]piperidin-4-yl]urea

C22H34N4O — CID 142173080

IUPAC1-benzyl-3-methyl-1-[1-[3-methyl-2-(propan-2-ylideneamino)but-2-enyl]piperidin-4-yl]urea
SMILESCNC(=O)N(Cc1ccccc1)C1CCN(CC(N=C(C)C)=C(C)C)CC1
InChIInChI=1S/C22H34N4O/c1-17(2)21(24-18(3)4)16-25-13-11-20(12-14-25)26(22(27)23-5)15-19-9-7-6-8-10-19/h6-10,20H,11-16H2,1-5H3,(H,23,27)
InChIKeyPRHXBDRPNKXAJK-UHFFFAOYSA-N
MW370.54 g/mol
LogP4.07
Rot. Bonds6

About 1-benzyl-3-methyl-1-[1-[3-methyl-2-(propan-2-ylideneamino)but-2-enyl]piperidin-4-yl]urea

1-benzyl-3-methyl-1-[1-[3-methyl-2-(propan-2-ylideneamino)but-2-enyl]piperidin-4-yl]urea (PubChem CID 142173080) has the molecular formula C22H34N4O and a molecular weight of 370.54 g/mol. Its IUPAC name is 1-benzyl-3-methyl-1-[1-[3-methyl-2-(propan-2-ylideneamino)but-2-enyl]piperidin-4-yl]urea.

Molecular Properties

Compound Name1-benzyl-3-methyl-1-[1-[3-methyl-2-(propan-2-ylideneamino)but-2-enyl]piperidin-4-yl]urea
PubChem CID142173080
Molecular FormulaC22H34N4O
Molecular Weight370.54 g/mol
Exact Mass370.27
IUPAC Name1-benzyl-3-methyl-1-[1-[3-methyl-2-(propan-2-ylideneamino)but-2-enyl]piperidin-4-yl]urea
SMILESCNC(=O)N(Cc1ccccc1)C1CCN(CC(N=C(C)C)=C(C)C)CC1
InChIInChI=1S/C22H34N4O/c1-17(2)21(24-18(3)4)16-25-13-11-20(12-14-25)26(22(27)23-5)15-19-9-7-6-8-10-19/h6-10,20H,11-16H2,1-5H3,(H,23,27)
InChIKeyPRHXBDRPNKXAJK-UHFFFAOYSA-N
XLogP4.07
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.54
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-methyl-1-[1-[3-methyl-2-(propan-2-ylideneamino)but-2-enyl]piperidin-4-yl]urea?
The IUPAC name of 1-benzyl-3-methyl-1-[1-[3-methyl-2-(propan-2-ylideneamino)but-2-enyl]piperidin-4-yl]urea (CID 142173080) is 1-benzyl-3-methyl-1-[1-[3-methyl-2-(propan-2-ylideneamino)but-2-enyl]piperidin-4-yl]urea.
What is the SMILES notation for 1-benzyl-3-methyl-1-[1-[3-methyl-2-(propan-2-ylideneamino)but-2-enyl]piperidin-4-yl]urea?
The canonical SMILES for 1-benzyl-3-methyl-1-[1-[3-methyl-2-(propan-2-ylideneamino)but-2-enyl]piperidin-4-yl]urea is CNC(=O)N(Cc1ccccc1)C1CCN(CC(N=C(C)C)=C(C)C)CC1.
What is the InChIKey of 1-benzyl-3-methyl-1-[1-[3-methyl-2-(propan-2-ylideneamino)but-2-enyl]piperidin-4-yl]urea?
The InChIKey is PRHXBDRPNKXAJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O/c1-17(2)21(24-18(3)4)16-25-13-11-20(12-14-25)26(22(27)23-5)15-19-9-7-6-8-10-19/h6-10,20H,11-16H2,1-5H3,(H,23,27).
What are the key properties of 1-benzyl-3-methyl-1-[1-[3-methyl-2-(propan-2-ylideneamino)but-2-enyl]piperidin-4-yl]urea?
1-benzyl-3-methyl-1-[1-[3-methyl-2-(propan-2-ylideneamino)but-2-enyl]piperidin-4-yl]urea has a molecular weight of 370.54 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-methyl-1-[1-[3-methyl-2-(propan-2-ylideneamino)but-2-enyl]piperidin-4-yl]urea is sourced from PubChem (CID 142173080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).