N-[2-[[4-(diaminomethylideneamino)phenyl]methylamino]-2-oxoethyl]-3-hydroxy-2-(naphthalen-1-ylcarbamoylamino)propanamide

C24H27N7O4 — CID 10217419

IUPACN-[2-[[4-(diaminomethylideneamino)phenyl]methylamino]-2-oxoethyl]-3-hydroxy-2-(naphthalen-1-ylcarbamoylamino)propanamide
SMILESNC(N)=Nc1ccc(CNC(=O)CNC(=O)C(CO)NC(=O)Nc2cccc3ccccc23)cc1
InChIInChI=1S/C24H27N7O4/c25-23(26)29-17-10-8-15(9-11-17)12-27-21(33)13-28-22(34)20(14-32)31-24(35)30-19-7-3-5-16-4-1-2-6-18(16)19/h1-11,20,32H,12-14H2,(H,27,33)(H,28,34)(H4,25,26,29)(H2,30,31,35)
InChIKeyIVEVDZHZUVGXAV-UHFFFAOYSA-N
MW477.53 g/mol
LogP0.66
Rot. Bonds9

About N-[2-[[4-(diaminomethylideneamino)phenyl]methylamino]-2-oxoethyl]-3-hydroxy-2-(naphthalen-1-ylcarbamoylamino)propanamide

N-[2-[[4-(diaminomethylideneamino)phenyl]methylamino]-2-oxoethyl]-3-hydroxy-2-(naphthalen-1-ylcarbamoylamino)propanamide (PubChem CID 10217419) has the molecular formula C24H27N7O4 and a molecular weight of 477.53 g/mol. Its IUPAC name is N-[2-[[4-(diaminomethylideneamino)phenyl]methylamino]-2-oxoethyl]-3-hydroxy-2-(naphthalen-1-ylcarbamoylamino)propanamide.

Molecular Properties

Compound NameN-[2-[[4-(diaminomethylideneamino)phenyl]methylamino]-2-oxoethyl]-3-hydroxy-2-(naphthalen-1-ylcarbamoylamino)propanamide
PubChem CID10217419
Molecular FormulaC24H27N7O4
Molecular Weight477.53 g/mol
Exact Mass477.21
IUPAC NameN-[2-[[4-(diaminomethylideneamino)phenyl]methylamino]-2-oxoethyl]-3-hydroxy-2-(naphthalen-1-ylcarbamoylamino)propanamide
SMILESNC(N)=Nc1ccc(CNC(=O)CNC(=O)C(CO)NC(=O)Nc2cccc3ccccc23)cc1
InChIInChI=1S/C24H27N7O4/c25-23(26)29-17-10-8-15(9-11-17)12-27-21(33)13-28-22(34)20(14-32)31-24(35)30-19-7-3-5-16-4-1-2-6-18(16)19/h1-11,20,32H,12-14H2,(H,27,33)(H,28,34)(H4,25,26,29)(H2,30,31,35)
InChIKeyIVEVDZHZUVGXAV-UHFFFAOYSA-N
XLogP0.66
TPSA183.96 Ų
H-Bond Donors7
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.53
LogP ≤ 50.66
H-Bond Donors ≤ 57
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 N-[2-[[4-(diaminomethylideneamino)phenyl]methylamino]-2-oxoethyl]-3-hydroxy-2-(naphthalen-1-ylcarbamoylamino)propanamide?
The IUPAC name of N-[2-[[4-(diaminomethylideneamino)phenyl]methylamino]-2-oxoethyl]-3-hydroxy-2-(naphthalen-1-ylcarbamoylamino)propanamide (CID 10217419) is N-[2-[[4-(diaminomethylideneamino)phenyl]methylamino]-2-oxoethyl]-3-hydroxy-2-(naphthalen-1-ylcarbamoylamino)propanamide.
What is the SMILES notation for N-[2-[[4-(diaminomethylideneamino)phenyl]methylamino]-2-oxoethyl]-3-hydroxy-2-(naphthalen-1-ylcarbamoylamino)propanamide?
The canonical SMILES for N-[2-[[4-(diaminomethylideneamino)phenyl]methylamino]-2-oxoethyl]-3-hydroxy-2-(naphthalen-1-ylcarbamoylamino)propanamide is NC(N)=Nc1ccc(CNC(=O)CNC(=O)C(CO)NC(=O)Nc2cccc3ccccc23)cc1.
What is the InChIKey of N-[2-[[4-(diaminomethylideneamino)phenyl]methylamino]-2-oxoethyl]-3-hydroxy-2-(naphthalen-1-ylcarbamoylamino)propanamide?
The InChIKey is IVEVDZHZUVGXAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7O4/c25-23(26)29-17-10-8-15(9-11-17)12-27-21(33)13-28-22(34)20(14-32)31-24(35)30-19-7-3-5-16-4-1-2-6-18(16)19/h1-11,20,32H,12-14H2,(H,27,33)(H,28,34)(H4,25,26,29)(H2,30,31,35).
What are the key properties of N-[2-[[4-(diaminomethylideneamino)phenyl]methylamino]-2-oxoethyl]-3-hydroxy-2-(naphthalen-1-ylcarbamoylamino)propanamide?
N-[2-[[4-(diaminomethylideneamino)phenyl]methylamino]-2-oxoethyl]-3-hydroxy-2-(naphthalen-1-ylcarbamoylamino)propanamide has a molecular weight of 477.53 g/mol, XLogP of 0.66, 9 rotatable bonds, 7 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-(diaminomethylideneamino)phenyl]methylamino]-2-oxoethyl]-3-hydroxy-2-(naphthalen-1-ylcarbamoylamino)propanamide is sourced from PubChem (CID 10217419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).