(prop-1-en-2-ylamino) N-[2-[(prop-1-en-2-ylamino)oxycarbonylamino]phenyl]carbamate

C14H18N4O4 — CID 123328435

IUPAC(prop-1-en-2-ylamino) N-[2-[(prop-1-en-2-ylamino)oxycarbonylamino]phenyl]carbamate
SMILESC=C(C)NOC(=O)Nc1ccccc1NC(=O)ONC(=C)C
InChIInChI=1S/C14H18N4O4/c1-9(2)17-21-13(19)15-11-7-5-6-8-12(11)16-14(20)22-18-10(3)4/h5-8,17-18H,1,3H2,2,4H3,(H,15,19)(H,16,20)
InChIKeyWKIRGYHIPUCEAQ-UHFFFAOYSA-N
MW306.32 g/mol
LogP2.86
Rot. Bonds6

About (prop-1-en-2-ylamino) N-[2-[(prop-1-en-2-ylamino)oxycarbonylamino]phenyl]carbamate

(prop-1-en-2-ylamino) N-[2-[(prop-1-en-2-ylamino)oxycarbonylamino]phenyl]carbamate (PubChem CID 123328435) has the molecular formula C14H18N4O4 and a molecular weight of 306.32 g/mol. Its IUPAC name is (prop-1-en-2-ylamino) N-[2-[(prop-1-en-2-ylamino)oxycarbonylamino]phenyl]carbamate.

Molecular Properties

Compound Name(prop-1-en-2-ylamino) N-[2-[(prop-1-en-2-ylamino)oxycarbonylamino]phenyl]carbamate
PubChem CID123328435
Molecular FormulaC14H18N4O4
Molecular Weight306.32 g/mol
Exact Mass306.13
IUPAC Name(prop-1-en-2-ylamino) N-[2-[(prop-1-en-2-ylamino)oxycarbonylamino]phenyl]carbamate
SMILESC=C(C)NOC(=O)Nc1ccccc1NC(=O)ONC(=C)C
InChIInChI=1S/C14H18N4O4/c1-9(2)17-21-13(19)15-11-7-5-6-8-12(11)16-14(20)22-18-10(3)4/h5-8,17-18H,1,3H2,2,4H3,(H,15,19)(H,16,20)
InChIKeyWKIRGYHIPUCEAQ-UHFFFAOYSA-N
XLogP2.86
TPSA100.72 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 52.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (prop-1-en-2-ylamino) N-[2-[(prop-1-en-2-ylamino)oxycarbonylamino]phenyl]carbamate?
The IUPAC name of (prop-1-en-2-ylamino) N-[2-[(prop-1-en-2-ylamino)oxycarbonylamino]phenyl]carbamate (CID 123328435) is (prop-1-en-2-ylamino) N-[2-[(prop-1-en-2-ylamino)oxycarbonylamino]phenyl]carbamate.
What is the SMILES notation for (prop-1-en-2-ylamino) N-[2-[(prop-1-en-2-ylamino)oxycarbonylamino]phenyl]carbamate?
The canonical SMILES for (prop-1-en-2-ylamino) N-[2-[(prop-1-en-2-ylamino)oxycarbonylamino]phenyl]carbamate is C=C(C)NOC(=O)Nc1ccccc1NC(=O)ONC(=C)C.
What is the InChIKey of (prop-1-en-2-ylamino) N-[2-[(prop-1-en-2-ylamino)oxycarbonylamino]phenyl]carbamate?
The InChIKey is WKIRGYHIPUCEAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O4/c1-9(2)17-21-13(19)15-11-7-5-6-8-12(11)16-14(20)22-18-10(3)4/h5-8,17-18H,1,3H2,2,4H3,(H,15,19)(H,16,20).
What are the key properties of (prop-1-en-2-ylamino) N-[2-[(prop-1-en-2-ylamino)oxycarbonylamino]phenyl]carbamate?
(prop-1-en-2-ylamino) N-[2-[(prop-1-en-2-ylamino)oxycarbonylamino]phenyl]carbamate has a molecular weight of 306.32 g/mol, XLogP of 2.86, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (prop-1-en-2-ylamino) N-[2-[(prop-1-en-2-ylamino)oxycarbonylamino]phenyl]carbamate is sourced from PubChem (CID 123328435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).