1-[1-[1-[[amino-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]propan-2-yl]piperidin-4-yl]-1-methylguanidine

C19H40N8 — CID 137415826

IUPAC1-[1-[1-[[amino-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]propan-2-yl]piperidin-4-yl]-1-methylguanidine
SMILES[H]/N=C(\N)N(C)C1CCN(C(C)C/N=C(\N)NC2CCN(C(C)C)CC2)CC1
InChIInChI=1S/C19H40N8/c1-14(2)26-9-5-16(6-10-26)24-19(22)23-13-15(3)27-11-7-17(8-12-27)25(4)18(20)21/h14-17H,5-13H2,1-4H3,(H3,20,21)(H3,22,23,24)
InChIKeyNECAWXVHPYFYSZ-UHFFFAOYSA-N
MW380.59 g/mol
LogP0.44
Rot. Bonds6

About 1-[1-[1-[[amino-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]propan-2-yl]piperidin-4-yl]-1-methylguanidine

1-[1-[1-[[amino-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]propan-2-yl]piperidin-4-yl]-1-methylguanidine (PubChem CID 137415826) has the molecular formula C19H40N8 and a molecular weight of 380.59 g/mol. Its IUPAC name is 1-[1-[1-[[amino-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]propan-2-yl]piperidin-4-yl]-1-methylguanidine.

Molecular Properties

Compound Name1-[1-[1-[[amino-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]propan-2-yl]piperidin-4-yl]-1-methylguanidine
PubChem CID137415826
Molecular FormulaC19H40N8
Molecular Weight380.59 g/mol
Exact Mass380.34
IUPAC Name1-[1-[1-[[amino-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]propan-2-yl]piperidin-4-yl]-1-methylguanidine
SMILES[H]/N=C(\N)N(C)C1CCN(C(C)C/N=C(\N)NC2CCN(C(C)C)CC2)CC1
InChIInChI=1S/C19H40N8/c1-14(2)26-9-5-16(6-10-26)24-19(22)23-13-15(3)27-11-7-17(8-12-27)25(4)18(20)21/h14-17H,5-13H2,1-4H3,(H3,20,21)(H3,22,23,24)
InChIKeyNECAWXVHPYFYSZ-UHFFFAOYSA-N
XLogP0.44
TPSA110.00 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.59
LogP ≤ 50.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[1-[[amino-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]propan-2-yl]piperidin-4-yl]-1-methylguanidine?
The IUPAC name of 1-[1-[1-[[amino-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]propan-2-yl]piperidin-4-yl]-1-methylguanidine (CID 137415826) is 1-[1-[1-[[amino-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]propan-2-yl]piperidin-4-yl]-1-methylguanidine.
What is the SMILES notation for 1-[1-[1-[[amino-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]propan-2-yl]piperidin-4-yl]-1-methylguanidine?
The canonical SMILES for 1-[1-[1-[[amino-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]propan-2-yl]piperidin-4-yl]-1-methylguanidine is [H]/N=C(\N)N(C)C1CCN(C(C)C/N=C(\N)NC2CCN(C(C)C)CC2)CC1.
What is the InChIKey of 1-[1-[1-[[amino-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]propan-2-yl]piperidin-4-yl]-1-methylguanidine?
The InChIKey is NECAWXVHPYFYSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H40N8/c1-14(2)26-9-5-16(6-10-26)24-19(22)23-13-15(3)27-11-7-17(8-12-27)25(4)18(20)21/h14-17H,5-13H2,1-4H3,(H3,20,21)(H3,22,23,24).
What are the key properties of 1-[1-[1-[[amino-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]propan-2-yl]piperidin-4-yl]-1-methylguanidine?
1-[1-[1-[[amino-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]propan-2-yl]piperidin-4-yl]-1-methylguanidine has a molecular weight of 380.59 g/mol, XLogP of 0.44, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[1-[[amino-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]propan-2-yl]piperidin-4-yl]-1-methylguanidine is sourced from PubChem (CID 137415826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).