N-[[4-anilino-1-[(4-bromophenyl)methyl]piperidin-4-yl]methyl]-2-(diaminomethylideneamino)acetamide

C22H29BrN6O — CID 118724991

IUPACN-[[4-anilino-1-[(4-bromophenyl)methyl]piperidin-4-yl]methyl]-2-(diaminomethylideneamino)acetamide
SMILESNC(N)=NCC(=O)NCC1(Nc2ccccc2)CCN(Cc2ccc(Br)cc2)CC1
InChIInChI=1S/C22H29BrN6O/c23-18-8-6-17(7-9-18)15-29-12-10-22(11-13-29,28-19-4-2-1-3-5-19)16-27-20(30)14-26-21(24)25/h1-9,28H,10-16H2,(H,27,30)(H4,24,25,26)
InChIKeyQYTUZIWLELWSHU-UHFFFAOYSA-N
MW473.42 g/mol
LogP2.29
Rot. Bonds8

About N-[[4-anilino-1-[(4-bromophenyl)methyl]piperidin-4-yl]methyl]-2-(diaminomethylideneamino)acetamide

N-[[4-anilino-1-[(4-bromophenyl)methyl]piperidin-4-yl]methyl]-2-(diaminomethylideneamino)acetamide (PubChem CID 118724991) has the molecular formula C22H29BrN6O and a molecular weight of 473.42 g/mol. Its IUPAC name is N-[[4-anilino-1-[(4-bromophenyl)methyl]piperidin-4-yl]methyl]-2-(diaminomethylideneamino)acetamide.

Molecular Properties

Compound NameN-[[4-anilino-1-[(4-bromophenyl)methyl]piperidin-4-yl]methyl]-2-(diaminomethylideneamino)acetamide
PubChem CID118724991
Molecular FormulaC22H29BrN6O
Molecular Weight473.42 g/mol
Exact Mass472.16
IUPAC NameN-[[4-anilino-1-[(4-bromophenyl)methyl]piperidin-4-yl]methyl]-2-(diaminomethylideneamino)acetamide
SMILESNC(N)=NCC(=O)NCC1(Nc2ccccc2)CCN(Cc2ccc(Br)cc2)CC1
InChIInChI=1S/C22H29BrN6O/c23-18-8-6-17(7-9-18)15-29-12-10-22(11-13-29,28-19-4-2-1-3-5-19)16-27-20(30)14-26-21(24)25/h1-9,28H,10-16H2,(H,27,30)(H4,24,25,26)
InChIKeyQYTUZIWLELWSHU-UHFFFAOYSA-N
XLogP2.29
TPSA108.77 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.42
LogP ≤ 52.29
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 N-[[4-anilino-1-[(4-bromophenyl)methyl]piperidin-4-yl]methyl]-2-(diaminomethylideneamino)acetamide?
The IUPAC name of N-[[4-anilino-1-[(4-bromophenyl)methyl]piperidin-4-yl]methyl]-2-(diaminomethylideneamino)acetamide (CID 118724991) is N-[[4-anilino-1-[(4-bromophenyl)methyl]piperidin-4-yl]methyl]-2-(diaminomethylideneamino)acetamide.
What is the SMILES notation for N-[[4-anilino-1-[(4-bromophenyl)methyl]piperidin-4-yl]methyl]-2-(diaminomethylideneamino)acetamide?
The canonical SMILES for N-[[4-anilino-1-[(4-bromophenyl)methyl]piperidin-4-yl]methyl]-2-(diaminomethylideneamino)acetamide is NC(N)=NCC(=O)NCC1(Nc2ccccc2)CCN(Cc2ccc(Br)cc2)CC1.
What is the InChIKey of N-[[4-anilino-1-[(4-bromophenyl)methyl]piperidin-4-yl]methyl]-2-(diaminomethylideneamino)acetamide?
The InChIKey is QYTUZIWLELWSHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29BrN6O/c23-18-8-6-17(7-9-18)15-29-12-10-22(11-13-29,28-19-4-2-1-3-5-19)16-27-20(30)14-26-21(24)25/h1-9,28H,10-16H2,(H,27,30)(H4,24,25,26).
What are the key properties of N-[[4-anilino-1-[(4-bromophenyl)methyl]piperidin-4-yl]methyl]-2-(diaminomethylideneamino)acetamide?
N-[[4-anilino-1-[(4-bromophenyl)methyl]piperidin-4-yl]methyl]-2-(diaminomethylideneamino)acetamide has a molecular weight of 473.42 g/mol, XLogP of 2.29, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-anilino-1-[(4-bromophenyl)methyl]piperidin-4-yl]methyl]-2-(diaminomethylideneamino)acetamide is sourced from PubChem (CID 118724991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).