N-(2-aminoethyl)-2-[4-[4-[[amino(propan-2-yl)carbamoyl]-ethenylamino]phenyl]piperazin-1-yl]-2-phenylacetamide

C26H37N7O2 — CID 89022546

IUPACN-(2-aminoethyl)-2-[4-[4-[[amino(propan-2-yl)carbamoyl]-ethenylamino]phenyl]piperazin-1-yl]-2-phenylacetamide
SMILESC=CN(C(=O)N(N)C(C)C)c1ccc(N2CCN(C(C(=O)NCCN)c3ccccc3)CC2)cc1
InChIInChI=1S/C26H37N7O2/c1-4-32(26(35)33(28)20(2)3)23-12-10-22(11-13-23)30-16-18-31(19-17-30)24(25(34)29-15-14-27)21-8-6-5-7-9-21/h4-13,20,24H,1,14-19,27-28H2,2-3H3,(H,29,34)
InChIKeyLXUWAEMLDWGQMM-UHFFFAOYSA-N
MW479.63 g/mol
LogP2.28
Rot. Bonds9

About N-(2-aminoethyl)-2-[4-[4-[[amino(propan-2-yl)carbamoyl]-ethenylamino]phenyl]piperazin-1-yl]-2-phenylacetamide

N-(2-aminoethyl)-2-[4-[4-[[amino(propan-2-yl)carbamoyl]-ethenylamino]phenyl]piperazin-1-yl]-2-phenylacetamide (PubChem CID 89022546) has the molecular formula C26H37N7O2 and a molecular weight of 479.63 g/mol. Its IUPAC name is N-(2-aminoethyl)-2-[4-[4-[[amino(propan-2-yl)carbamoyl]-ethenylamino]phenyl]piperazin-1-yl]-2-phenylacetamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-2-[4-[4-[[amino(propan-2-yl)carbamoyl]-ethenylamino]phenyl]piperazin-1-yl]-2-phenylacetamide
PubChem CID89022546
Molecular FormulaC26H37N7O2
Molecular Weight479.63 g/mol
Exact Mass479.30
IUPAC NameN-(2-aminoethyl)-2-[4-[4-[[amino(propan-2-yl)carbamoyl]-ethenylamino]phenyl]piperazin-1-yl]-2-phenylacetamide
SMILESC=CN(C(=O)N(N)C(C)C)c1ccc(N2CCN(C(C(=O)NCCN)c3ccccc3)CC2)cc1
InChIInChI=1S/C26H37N7O2/c1-4-32(26(35)33(28)20(2)3)23-12-10-22(11-13-23)30-16-18-31(19-17-30)24(25(34)29-15-14-27)21-8-6-5-7-9-21/h4-13,20,24H,1,14-19,27-28H2,2-3H3,(H,29,34)
InChIKeyLXUWAEMLDWGQMM-UHFFFAOYSA-N
XLogP2.28
TPSA111.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.63
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-2-[4-[4-[[amino(propan-2-yl)carbamoyl]-ethenylamino]phenyl]piperazin-1-yl]-2-phenylacetamide?
The IUPAC name of N-(2-aminoethyl)-2-[4-[4-[[amino(propan-2-yl)carbamoyl]-ethenylamino]phenyl]piperazin-1-yl]-2-phenylacetamide (CID 89022546) is N-(2-aminoethyl)-2-[4-[4-[[amino(propan-2-yl)carbamoyl]-ethenylamino]phenyl]piperazin-1-yl]-2-phenylacetamide.
What is the SMILES notation for N-(2-aminoethyl)-2-[4-[4-[[amino(propan-2-yl)carbamoyl]-ethenylamino]phenyl]piperazin-1-yl]-2-phenylacetamide?
The canonical SMILES for N-(2-aminoethyl)-2-[4-[4-[[amino(propan-2-yl)carbamoyl]-ethenylamino]phenyl]piperazin-1-yl]-2-phenylacetamide is C=CN(C(=O)N(N)C(C)C)c1ccc(N2CCN(C(C(=O)NCCN)c3ccccc3)CC2)cc1.
What is the InChIKey of N-(2-aminoethyl)-2-[4-[4-[[amino(propan-2-yl)carbamoyl]-ethenylamino]phenyl]piperazin-1-yl]-2-phenylacetamide?
The InChIKey is LXUWAEMLDWGQMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N7O2/c1-4-32(26(35)33(28)20(2)3)23-12-10-22(11-13-23)30-16-18-31(19-17-30)24(25(34)29-15-14-27)21-8-6-5-7-9-21/h4-13,20,24H,1,14-19,27-28H2,2-3H3,(H,29,34).
What are the key properties of N-(2-aminoethyl)-2-[4-[4-[[amino(propan-2-yl)carbamoyl]-ethenylamino]phenyl]piperazin-1-yl]-2-phenylacetamide?
N-(2-aminoethyl)-2-[4-[4-[[amino(propan-2-yl)carbamoyl]-ethenylamino]phenyl]piperazin-1-yl]-2-phenylacetamide has a molecular weight of 479.63 g/mol, XLogP of 2.28, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-2-[4-[4-[[amino(propan-2-yl)carbamoyl]-ethenylamino]phenyl]piperazin-1-yl]-2-phenylacetamide is sourced from PubChem (CID 89022546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).