2-(tert-butylamino)-N-[[1-[4-(diaminomethylideneamino)phenyl]piperidin-3-yl]methyl]acetamide

C19H32N6O — CID 174196818

IUPAC2-(tert-butylamino)-N-[[1-[4-(diaminomethylideneamino)phenyl]piperidin-3-yl]methyl]acetamide
SMILESCC(C)(C)NCC(=O)NCC1CCCN(c2ccc(N=C(N)N)cc2)C1
InChIInChI=1S/C19H32N6O/c1-19(2,3)23-12-17(26)22-11-14-5-4-10-25(13-14)16-8-6-15(7-9-16)24-18(20)21/h6-9,14,23H,4-5,10-13H2,1-3H3,(H,22,26)(H4,20,21,24)
InChIKeyXIBWIYGYZSFNCB-UHFFFAOYSA-N
MW360.51 g/mol
LogP1.31
Rot. Bonds6

About 2-(tert-butylamino)-N-[[1-[4-(diaminomethylideneamino)phenyl]piperidin-3-yl]methyl]acetamide

2-(tert-butylamino)-N-[[1-[4-(diaminomethylideneamino)phenyl]piperidin-3-yl]methyl]acetamide (PubChem CID 174196818) has the molecular formula C19H32N6O and a molecular weight of 360.51 g/mol. Its IUPAC name is 2-(tert-butylamino)-N-[[1-[4-(diaminomethylideneamino)phenyl]piperidin-3-yl]methyl]acetamide.

Molecular Properties

Compound Name2-(tert-butylamino)-N-[[1-[4-(diaminomethylideneamino)phenyl]piperidin-3-yl]methyl]acetamide
PubChem CID174196818
Molecular FormulaC19H32N6O
Molecular Weight360.51 g/mol
Exact Mass360.26
IUPAC Name2-(tert-butylamino)-N-[[1-[4-(diaminomethylideneamino)phenyl]piperidin-3-yl]methyl]acetamide
SMILESCC(C)(C)NCC(=O)NCC1CCCN(c2ccc(N=C(N)N)cc2)C1
InChIInChI=1S/C19H32N6O/c1-19(2,3)23-12-17(26)22-11-14-5-4-10-25(13-14)16-8-6-15(7-9-16)24-18(20)21/h6-9,14,23H,4-5,10-13H2,1-3H3,(H,22,26)(H4,20,21,24)
InChIKeyXIBWIYGYZSFNCB-UHFFFAOYSA-N
XLogP1.31
TPSA108.77 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.51
LogP ≤ 51.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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 2-(tert-butylamino)-N-[[1-[4-(diaminomethylideneamino)phenyl]piperidin-3-yl]methyl]acetamide?
The IUPAC name of 2-(tert-butylamino)-N-[[1-[4-(diaminomethylideneamino)phenyl]piperidin-3-yl]methyl]acetamide (CID 174196818) is 2-(tert-butylamino)-N-[[1-[4-(diaminomethylideneamino)phenyl]piperidin-3-yl]methyl]acetamide.
What is the SMILES notation for 2-(tert-butylamino)-N-[[1-[4-(diaminomethylideneamino)phenyl]piperidin-3-yl]methyl]acetamide?
The canonical SMILES for 2-(tert-butylamino)-N-[[1-[4-(diaminomethylideneamino)phenyl]piperidin-3-yl]methyl]acetamide is CC(C)(C)NCC(=O)NCC1CCCN(c2ccc(N=C(N)N)cc2)C1.
What is the InChIKey of 2-(tert-butylamino)-N-[[1-[4-(diaminomethylideneamino)phenyl]piperidin-3-yl]methyl]acetamide?
The InChIKey is XIBWIYGYZSFNCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N6O/c1-19(2,3)23-12-17(26)22-11-14-5-4-10-25(13-14)16-8-6-15(7-9-16)24-18(20)21/h6-9,14,23H,4-5,10-13H2,1-3H3,(H,22,26)(H4,20,21,24).
What are the key properties of 2-(tert-butylamino)-N-[[1-[4-(diaminomethylideneamino)phenyl]piperidin-3-yl]methyl]acetamide?
2-(tert-butylamino)-N-[[1-[4-(diaminomethylideneamino)phenyl]piperidin-3-yl]methyl]acetamide has a molecular weight of 360.51 g/mol, XLogP of 1.31, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butylamino)-N-[[1-[4-(diaminomethylideneamino)phenyl]piperidin-3-yl]methyl]acetamide is sourced from PubChem (CID 174196818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).