(2-oxochromen-3-yl)methyl N-[3-(diaminomethylideneamino)propyl]carbamate

C15H18N4O4 — CID 146227966

IUPAC(2-oxochromen-3-yl)methyl N-[3-(diaminomethylideneamino)propyl]carbamate
SMILESNC(N)=NCCCNC(=O)OCc1cc2ccccc2oc1=O
InChIInChI=1S/C15H18N4O4/c16-14(17)18-6-3-7-19-15(21)22-9-11-8-10-4-1-2-5-12(10)23-13(11)20/h1-2,4-5,8H,3,6-7,9H2,(H,19,21)(H4,16,17,18)
InChIKeyWJLGSMSQKHJUEH-UHFFFAOYSA-N
MW318.33 g/mol
LogP0.68
Rot. Bonds6

About (2-oxochromen-3-yl)methyl N-[3-(diaminomethylideneamino)propyl]carbamate

(2-oxochromen-3-yl)methyl N-[3-(diaminomethylideneamino)propyl]carbamate (PubChem CID 146227966) has the molecular formula C15H18N4O4 and a molecular weight of 318.33 g/mol. Its IUPAC name is (2-oxochromen-3-yl)methyl N-[3-(diaminomethylideneamino)propyl]carbamate.

Molecular Properties

Compound Name(2-oxochromen-3-yl)methyl N-[3-(diaminomethylideneamino)propyl]carbamate
PubChem CID146227966
Molecular FormulaC15H18N4O4
Molecular Weight318.33 g/mol
Exact Mass318.13
IUPAC Name(2-oxochromen-3-yl)methyl N-[3-(diaminomethylideneamino)propyl]carbamate
SMILESNC(N)=NCCCNC(=O)OCc1cc2ccccc2oc1=O
InChIInChI=1S/C15H18N4O4/c16-14(17)18-6-3-7-19-15(21)22-9-11-8-10-4-1-2-5-12(10)23-13(11)20/h1-2,4-5,8H,3,6-7,9H2,(H,19,21)(H4,16,17,18)
InChIKeyWJLGSMSQKHJUEH-UHFFFAOYSA-N
XLogP0.68
TPSA132.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'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 (2-oxochromen-3-yl)methyl N-[3-(diaminomethylideneamino)propyl]carbamate?
The IUPAC name of (2-oxochromen-3-yl)methyl N-[3-(diaminomethylideneamino)propyl]carbamate (CID 146227966) is (2-oxochromen-3-yl)methyl N-[3-(diaminomethylideneamino)propyl]carbamate.
What is the SMILES notation for (2-oxochromen-3-yl)methyl N-[3-(diaminomethylideneamino)propyl]carbamate?
The canonical SMILES for (2-oxochromen-3-yl)methyl N-[3-(diaminomethylideneamino)propyl]carbamate is NC(N)=NCCCNC(=O)OCc1cc2ccccc2oc1=O.
What is the InChIKey of (2-oxochromen-3-yl)methyl N-[3-(diaminomethylideneamino)propyl]carbamate?
The InChIKey is WJLGSMSQKHJUEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O4/c16-14(17)18-6-3-7-19-15(21)22-9-11-8-10-4-1-2-5-12(10)23-13(11)20/h1-2,4-5,8H,3,6-7,9H2,(H,19,21)(H4,16,17,18).
What are the key properties of (2-oxochromen-3-yl)methyl N-[3-(diaminomethylideneamino)propyl]carbamate?
(2-oxochromen-3-yl)methyl N-[3-(diaminomethylideneamino)propyl]carbamate has a molecular weight of 318.33 g/mol, XLogP of 0.68, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxochromen-3-yl)methyl N-[3-(diaminomethylideneamino)propyl]carbamate is sourced from PubChem (CID 146227966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).