2-[[3-[amino(phenyl)methylidene]-1-methylpiperidin-4-ylidene]carbamoylamino]-N,3,3-trimethylbutanamide

C21H31N5O2 — CID 91112964

IUPAC2-[[3-[amino(phenyl)methylidene]-1-methylpiperidin-4-ylidene]carbamoylamino]-N,3,3-trimethylbutanamide
SMILESCNC(=O)C(NC(=O)N=C1CCN(C)CC1=C(N)c1ccccc1)C(C)(C)C
InChIInChI=1S/C21H31N5O2/c1-21(2,3)18(19(27)23-4)25-20(28)24-16-11-12-26(5)13-15(16)17(22)14-9-7-6-8-10-14/h6-10,18H,11-13,22H2,1-5H3,(H,23,27)(H,25,28)
InChIKeyQRYHNKLPVHQYRZ-UHFFFAOYSA-N
MW385.51 g/mol
LogP2.00
Rot. Bonds3

About 2-[[3-[amino(phenyl)methylidene]-1-methylpiperidin-4-ylidene]carbamoylamino]-N,3,3-trimethylbutanamide

2-[[3-[amino(phenyl)methylidene]-1-methylpiperidin-4-ylidene]carbamoylamino]-N,3,3-trimethylbutanamide (PubChem CID 91112964) has the molecular formula C21H31N5O2 and a molecular weight of 385.51 g/mol. Its IUPAC name is 2-[[3-[amino(phenyl)methylidene]-1-methylpiperidin-4-ylidene]carbamoylamino]-N,3,3-trimethylbutanamide.

Molecular Properties

Compound Name2-[[3-[amino(phenyl)methylidene]-1-methylpiperidin-4-ylidene]carbamoylamino]-N,3,3-trimethylbutanamide
PubChem CID91112964
Molecular FormulaC21H31N5O2
Molecular Weight385.51 g/mol
Exact Mass385.25
IUPAC Name2-[[3-[amino(phenyl)methylidene]-1-methylpiperidin-4-ylidene]carbamoylamino]-N,3,3-trimethylbutanamide
SMILESCNC(=O)C(NC(=O)N=C1CCN(C)CC1=C(N)c1ccccc1)C(C)(C)C
InChIInChI=1S/C21H31N5O2/c1-21(2,3)18(19(27)23-4)25-20(28)24-16-11-12-26(5)13-15(16)17(22)14-9-7-6-8-10-14/h6-10,18H,11-13,22H2,1-5H3,(H,23,27)(H,25,28)
InChIKeyQRYHNKLPVHQYRZ-UHFFFAOYSA-N
XLogP2.00
TPSA99.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 2-[[3-[amino(phenyl)methylidene]-1-methylpiperidin-4-ylidene]carbamoylamino]-N,3,3-trimethylbutanamide?
The IUPAC name of 2-[[3-[amino(phenyl)methylidene]-1-methylpiperidin-4-ylidene]carbamoylamino]-N,3,3-trimethylbutanamide (CID 91112964) is 2-[[3-[amino(phenyl)methylidene]-1-methylpiperidin-4-ylidene]carbamoylamino]-N,3,3-trimethylbutanamide.
What is the SMILES notation for 2-[[3-[amino(phenyl)methylidene]-1-methylpiperidin-4-ylidene]carbamoylamino]-N,3,3-trimethylbutanamide?
The canonical SMILES for 2-[[3-[amino(phenyl)methylidene]-1-methylpiperidin-4-ylidene]carbamoylamino]-N,3,3-trimethylbutanamide is CNC(=O)C(NC(=O)N=C1CCN(C)CC1=C(N)c1ccccc1)C(C)(C)C.
What is the InChIKey of 2-[[3-[amino(phenyl)methylidene]-1-methylpiperidin-4-ylidene]carbamoylamino]-N,3,3-trimethylbutanamide?
The InChIKey is QRYHNKLPVHQYRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O2/c1-21(2,3)18(19(27)23-4)25-20(28)24-16-11-12-26(5)13-15(16)17(22)14-9-7-6-8-10-14/h6-10,18H,11-13,22H2,1-5H3,(H,23,27)(H,25,28).
What are the key properties of 2-[[3-[amino(phenyl)methylidene]-1-methylpiperidin-4-ylidene]carbamoylamino]-N,3,3-trimethylbutanamide?
2-[[3-[amino(phenyl)methylidene]-1-methylpiperidin-4-ylidene]carbamoylamino]-N,3,3-trimethylbutanamide has a molecular weight of 385.51 g/mol, XLogP of 2.00, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[amino(phenyl)methylidene]-1-methylpiperidin-4-ylidene]carbamoylamino]-N,3,3-trimethylbutanamide is sourced from PubChem (CID 91112964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).