N-(diaminomethylidene)-4-[1-[(2R)-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]-2-methoxy-5-methylbenzamide

C24H30N4O4 — CID 58269641

IUPACN-(diaminomethylidene)-4-[1-[(2R)-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]-2-methoxy-5-methylbenzamide
SMILESCOc1cc(C2CCN(C(=O)[C@](C)(O)c3ccccc3)CC2)c(C)cc1C(=O)N=C(N)N
InChIInChI=1S/C24H30N4O4/c1-15-13-19(21(29)27-23(25)26)20(32-3)14-18(15)16-9-11-28(12-10-16)22(30)24(2,31)17-7-5-4-6-8-17/h4-8,13-14,16,31H,9-12H2,1-3H3,(H4,25,26,27,29)/t24-/m1/s1
InChIKeyTXDZPPDOBGUVFT-XMMPIXPASA-N
MW438.53 g/mol
LogP2.03
Rot. Bonds5

About N-(diaminomethylidene)-4-[1-[(2R)-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]-2-methoxy-5-methylbenzamide

N-(diaminomethylidene)-4-[1-[(2R)-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]-2-methoxy-5-methylbenzamide (PubChem CID 58269641) has the molecular formula C24H30N4O4 and a molecular weight of 438.53 g/mol. Its IUPAC name is N-(diaminomethylidene)-4-[1-[(2R)-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]-2-methoxy-5-methylbenzamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-4-[1-[(2R)-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]-2-methoxy-5-methylbenzamide
PubChem CID58269641
Molecular FormulaC24H30N4O4
Molecular Weight438.53 g/mol
Exact Mass438.23
IUPAC NameN-(diaminomethylidene)-4-[1-[(2R)-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]-2-methoxy-5-methylbenzamide
SMILESCOc1cc(C2CCN(C(=O)[C@](C)(O)c3ccccc3)CC2)c(C)cc1C(=O)N=C(N)N
InChIInChI=1S/C24H30N4O4/c1-15-13-19(21(29)27-23(25)26)20(32-3)14-18(15)16-9-11-28(12-10-16)22(30)24(2,31)17-7-5-4-6-8-17/h4-8,13-14,16,31H,9-12H2,1-3H3,(H4,25,26,27,29)/t24-/m1/s1
InChIKeyTXDZPPDOBGUVFT-XMMPIXPASA-N
XLogP2.03
TPSA131.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 52.03
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 N-(diaminomethylidene)-4-[1-[(2R)-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]-2-methoxy-5-methylbenzamide?
The IUPAC name of N-(diaminomethylidene)-4-[1-[(2R)-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]-2-methoxy-5-methylbenzamide (CID 58269641) is N-(diaminomethylidene)-4-[1-[(2R)-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]-2-methoxy-5-methylbenzamide.
What is the SMILES notation for N-(diaminomethylidene)-4-[1-[(2R)-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]-2-methoxy-5-methylbenzamide?
The canonical SMILES for N-(diaminomethylidene)-4-[1-[(2R)-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]-2-methoxy-5-methylbenzamide is COc1cc(C2CCN(C(=O)[C@](C)(O)c3ccccc3)CC2)c(C)cc1C(=O)N=C(N)N.
What is the InChIKey of N-(diaminomethylidene)-4-[1-[(2R)-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]-2-methoxy-5-methylbenzamide?
The InChIKey is TXDZPPDOBGUVFT-XMMPIXPASA-N. The full InChI is InChI=1S/C24H30N4O4/c1-15-13-19(21(29)27-23(25)26)20(32-3)14-18(15)16-9-11-28(12-10-16)22(30)24(2,31)17-7-5-4-6-8-17/h4-8,13-14,16,31H,9-12H2,1-3H3,(H4,25,26,27,29)/t24-/m1/s1.
What are the key properties of N-(diaminomethylidene)-4-[1-[(2R)-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]-2-methoxy-5-methylbenzamide?
N-(diaminomethylidene)-4-[1-[(2R)-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]-2-methoxy-5-methylbenzamide has a molecular weight of 438.53 g/mol, XLogP of 2.03, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-4-[1-[(2R)-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]-2-methoxy-5-methylbenzamide is sourced from PubChem (CID 58269641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).