4-[[(2-amino-2-iminoethyl)-(1H-benzimidazol-2-ylmethyl)amino]methyl]-N-[4-[[ethyl(propyl)amino]methyl]phenyl]benzamide

C30H37N7O — CID 142873267

IUPAC4-[[(2-amino-2-iminoethyl)-(1H-benzimidazol-2-ylmethyl)amino]methyl]-N-[4-[[ethyl(propyl)amino]methyl]phenyl]benzamide
SMILES[H]/N=C(\N)CN(Cc1ccc(C(=O)Nc2ccc(CN(CC)CCC)cc2)cc1)Cc1nc2ccccc2[nH]1
InChIInChI=1S/C30H37N7O/c1-3-17-36(4-2)18-23-11-15-25(16-12-23)33-30(38)24-13-9-22(10-14-24)19-37(20-28(31)32)21-29-34-26-7-5-6-8-27(26)35-29/h5-16H,3-4,17-21H2,1-2H3,(H3,31,32)(H,33,38)(H,34,35)
InChIKeyNXETWMVRYUXVAL-UHFFFAOYSA-N
MW511.67 g/mol
LogP4.99
Rot. Bonds13

About 4-[[(2-amino-2-iminoethyl)-(1H-benzimidazol-2-ylmethyl)amino]methyl]-N-[4-[[ethyl(propyl)amino]methyl]phenyl]benzamide

4-[[(2-amino-2-iminoethyl)-(1H-benzimidazol-2-ylmethyl)amino]methyl]-N-[4-[[ethyl(propyl)amino]methyl]phenyl]benzamide (PubChem CID 142873267) has the molecular formula C30H37N7O and a molecular weight of 511.67 g/mol. Its IUPAC name is 4-[[(2-amino-2-iminoethyl)-(1H-benzimidazol-2-ylmethyl)amino]methyl]-N-[4-[[ethyl(propyl)amino]methyl]phenyl]benzamide.

Molecular Properties

Compound Name4-[[(2-amino-2-iminoethyl)-(1H-benzimidazol-2-ylmethyl)amino]methyl]-N-[4-[[ethyl(propyl)amino]methyl]phenyl]benzamide
PubChem CID142873267
Molecular FormulaC30H37N7O
Molecular Weight511.67 g/mol
Exact Mass511.31
IUPAC Name4-[[(2-amino-2-iminoethyl)-(1H-benzimidazol-2-ylmethyl)amino]methyl]-N-[4-[[ethyl(propyl)amino]methyl]phenyl]benzamide
SMILES[H]/N=C(\N)CN(Cc1ccc(C(=O)Nc2ccc(CN(CC)CCC)cc2)cc1)Cc1nc2ccccc2[nH]1
InChIInChI=1S/C30H37N7O/c1-3-17-36(4-2)18-23-11-15-25(16-12-23)33-30(38)24-13-9-22(10-14-24)19-37(20-28(31)32)21-29-34-26-7-5-6-8-27(26)35-29/h5-16H,3-4,17-21H2,1-2H3,(H3,31,32)(H,33,38)(H,34,35)
InChIKeyNXETWMVRYUXVAL-UHFFFAOYSA-N
XLogP4.99
TPSA114.13 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.67
LogP ≤ 54.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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 4-[[(2-amino-2-iminoethyl)-(1H-benzimidazol-2-ylmethyl)amino]methyl]-N-[4-[[ethyl(propyl)amino]methyl]phenyl]benzamide?
The IUPAC name of 4-[[(2-amino-2-iminoethyl)-(1H-benzimidazol-2-ylmethyl)amino]methyl]-N-[4-[[ethyl(propyl)amino]methyl]phenyl]benzamide (CID 142873267) is 4-[[(2-amino-2-iminoethyl)-(1H-benzimidazol-2-ylmethyl)amino]methyl]-N-[4-[[ethyl(propyl)amino]methyl]phenyl]benzamide.
What is the SMILES notation for 4-[[(2-amino-2-iminoethyl)-(1H-benzimidazol-2-ylmethyl)amino]methyl]-N-[4-[[ethyl(propyl)amino]methyl]phenyl]benzamide?
The canonical SMILES for 4-[[(2-amino-2-iminoethyl)-(1H-benzimidazol-2-ylmethyl)amino]methyl]-N-[4-[[ethyl(propyl)amino]methyl]phenyl]benzamide is [H]/N=C(\N)CN(Cc1ccc(C(=O)Nc2ccc(CN(CC)CCC)cc2)cc1)Cc1nc2ccccc2[nH]1.
What is the InChIKey of 4-[[(2-amino-2-iminoethyl)-(1H-benzimidazol-2-ylmethyl)amino]methyl]-N-[4-[[ethyl(propyl)amino]methyl]phenyl]benzamide?
The InChIKey is NXETWMVRYUXVAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N7O/c1-3-17-36(4-2)18-23-11-15-25(16-12-23)33-30(38)24-13-9-22(10-14-24)19-37(20-28(31)32)21-29-34-26-7-5-6-8-27(26)35-29/h5-16H,3-4,17-21H2,1-2H3,(H3,31,32)(H,33,38)(H,34,35).
What are the key properties of 4-[[(2-amino-2-iminoethyl)-(1H-benzimidazol-2-ylmethyl)amino]methyl]-N-[4-[[ethyl(propyl)amino]methyl]phenyl]benzamide?
4-[[(2-amino-2-iminoethyl)-(1H-benzimidazol-2-ylmethyl)amino]methyl]-N-[4-[[ethyl(propyl)amino]methyl]phenyl]benzamide has a molecular weight of 511.67 g/mol, XLogP of 4.99, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-amino-2-iminoethyl)-(1H-benzimidazol-2-ylmethyl)amino]methyl]-N-[4-[[ethyl(propyl)amino]methyl]phenyl]benzamide is sourced from PubChem (CID 142873267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).