4-[[[amino-[4-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]piperazin-1-yl]methylidene]amino]methyl]benzamide

C26H33N5O3 — CID 67242446

IUPAC4-[[[amino-[4-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]piperazin-1-yl]methylidene]amino]methyl]benzamide
SMILESNC(=O)c1ccc(C/N=C(\N)N2CCN(C(=O)[C@](O)(c3ccccc3)C3CCCC3)CC2)cc1
InChIInChI=1S/C26H33N5O3/c27-23(32)20-12-10-19(11-13-20)18-29-25(28)31-16-14-30(15-17-31)24(33)26(34,22-8-4-5-9-22)21-6-2-1-3-7-21/h1-3,6-7,10-13,22,34H,4-5,8-9,14-18H2,(H2,27,32)(H2,28,29)/t26-/m0/s1
InChIKeyMQUMNTQLLGIPRN-SANMLTNESA-N
MW463.58 g/mol
LogP1.82
Rot. Bonds6

About 4-[[[amino-[4-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]piperazin-1-yl]methylidene]amino]methyl]benzamide

4-[[[amino-[4-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]piperazin-1-yl]methylidene]amino]methyl]benzamide (PubChem CID 67242446) has the molecular formula C26H33N5O3 and a molecular weight of 463.58 g/mol. Its IUPAC name is 4-[[[amino-[4-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]piperazin-1-yl]methylidene]amino]methyl]benzamide.

Molecular Properties

Compound Name4-[[[amino-[4-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]piperazin-1-yl]methylidene]amino]methyl]benzamide
PubChem CID67242446
Molecular FormulaC26H33N5O3
Molecular Weight463.58 g/mol
Exact Mass463.26
IUPAC Name4-[[[amino-[4-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]piperazin-1-yl]methylidene]amino]methyl]benzamide
SMILESNC(=O)c1ccc(C/N=C(\N)N2CCN(C(=O)[C@](O)(c3ccccc3)C3CCCC3)CC2)cc1
InChIInChI=1S/C26H33N5O3/c27-23(32)20-12-10-19(11-13-20)18-29-25(28)31-16-14-30(15-17-31)24(33)26(34,22-8-4-5-9-22)21-6-2-1-3-7-21/h1-3,6-7,10-13,22,34H,4-5,8-9,14-18H2,(H2,27,32)(H2,28,29)/t26-/m0/s1
InChIKeyMQUMNTQLLGIPRN-SANMLTNESA-N
XLogP1.82
TPSA125.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 51.82
H-Bond Donors ≤ 53
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 4-[[[amino-[4-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]piperazin-1-yl]methylidene]amino]methyl]benzamide?
The IUPAC name of 4-[[[amino-[4-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]piperazin-1-yl]methylidene]amino]methyl]benzamide (CID 67242446) is 4-[[[amino-[4-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]piperazin-1-yl]methylidene]amino]methyl]benzamide.
What is the SMILES notation for 4-[[[amino-[4-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]piperazin-1-yl]methylidene]amino]methyl]benzamide?
The canonical SMILES for 4-[[[amino-[4-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]piperazin-1-yl]methylidene]amino]methyl]benzamide is NC(=O)c1ccc(C/N=C(\N)N2CCN(C(=O)[C@](O)(c3ccccc3)C3CCCC3)CC2)cc1.
What is the InChIKey of 4-[[[amino-[4-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]piperazin-1-yl]methylidene]amino]methyl]benzamide?
The InChIKey is MQUMNTQLLGIPRN-SANMLTNESA-N. The full InChI is InChI=1S/C26H33N5O3/c27-23(32)20-12-10-19(11-13-20)18-29-25(28)31-16-14-30(15-17-31)24(33)26(34,22-8-4-5-9-22)21-6-2-1-3-7-21/h1-3,6-7,10-13,22,34H,4-5,8-9,14-18H2,(H2,27,32)(H2,28,29)/t26-/m0/s1.
What are the key properties of 4-[[[amino-[4-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]piperazin-1-yl]methylidene]amino]methyl]benzamide?
4-[[[amino-[4-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]piperazin-1-yl]methylidene]amino]methyl]benzamide has a molecular weight of 463.58 g/mol, XLogP of 1.82, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[amino-[4-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]piperazin-1-yl]methylidene]amino]methyl]benzamide is sourced from PubChem (CID 67242446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).