(carboxyamino)carbamic acid;3-phenylpropylbenzene;hydroiodide

C17H21IN2O4 — CID 162266552

IUPAC(carboxyamino)carbamic acid;3-phenylpropylbenzene;hydroiodide
SMILESI.O=C(O)NNC(=O)O.c1ccc(CCCc2ccccc2)cc1
InChIInChI=1S/C15H16.C2H4N2O4.HI/c1-3-8-14(9-4-1)12-7-13-15-10-5-2-6-11-15;5-1(6)3-4-2(7)8;/h1-6,8-11H,7,12-13H2;3-4H,(H,5,6)(H,7,8);1H
InChIKeyWJSOOZZYKPQJTO-UHFFFAOYSA-N
MW444.27 g/mol
LogP3.92
Rot. Bonds4

About (carboxyamino)carbamic acid;3-phenylpropylbenzene;hydroiodide

(carboxyamino)carbamic acid;3-phenylpropylbenzene;hydroiodide (PubChem CID 162266552) has the molecular formula C17H21IN2O4 and a molecular weight of 444.27 g/mol. Its IUPAC name is (carboxyamino)carbamic acid;3-phenylpropylbenzene;hydroiodide.

Molecular Properties

Compound Name(carboxyamino)carbamic acid;3-phenylpropylbenzene;hydroiodide
PubChem CID162266552
Molecular FormulaC17H21IN2O4
Molecular Weight444.27 g/mol
Exact Mass444.05
IUPAC Name(carboxyamino)carbamic acid;3-phenylpropylbenzene;hydroiodide
SMILESI.O=C(O)NNC(=O)O.c1ccc(CCCc2ccccc2)cc1
InChIInChI=1S/C15H16.C2H4N2O4.HI/c1-3-8-14(9-4-1)12-7-13-15-10-5-2-6-11-15;5-1(6)3-4-2(7)8;/h1-6,8-11H,7,12-13H2;3-4H,(H,5,6)(H,7,8);1H
InChIKeyWJSOOZZYKPQJTO-UHFFFAOYSA-N
XLogP3.92
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.27
LogP ≤ 53.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,4-bis(3-phenylpropyl)benzene
CID 59467322
CID 159131095
CID 159131095
8-phenyloctylcarbamic acid
CID 90271205
4-phenylbutylbenzene
CID 141301927
2-[2-(3-phenylpropyl)phenyl]acetic acid
CID 23284627
N'-hydroxy-4-(4-phenylbutyl)benzohydrazide
CID 89470701
butylbenzene;carbonic acid
CID 158278492
1,9-diphenylnonan-5-one
CID 23467830
methane;4-phenylbutylbenzene
CID 173386802
hafnium;4-phenylbutylbenzene
CID 175889972
5-phenylpentan-2-one
CID 16701
15-phenylpentadecanoic acid
CID 2737151

Frequently Asked Questions

What is the IUPAC name of (carboxyamino)carbamic acid;3-phenylpropylbenzene;hydroiodide?
The IUPAC name of (carboxyamino)carbamic acid;3-phenylpropylbenzene;hydroiodide (CID 162266552) is (carboxyamino)carbamic acid;3-phenylpropylbenzene;hydroiodide.
What is the SMILES notation for (carboxyamino)carbamic acid;3-phenylpropylbenzene;hydroiodide?
The canonical SMILES for (carboxyamino)carbamic acid;3-phenylpropylbenzene;hydroiodide is I.O=C(O)NNC(=O)O.c1ccc(CCCc2ccccc2)cc1.
What is the InChIKey of (carboxyamino)carbamic acid;3-phenylpropylbenzene;hydroiodide?
The InChIKey is WJSOOZZYKPQJTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16.C2H4N2O4.HI/c1-3-8-14(9-4-1)12-7-13-15-10-5-2-6-11-15;5-1(6)3-4-2(7)8;/h1-6,8-11H,7,12-13H2;3-4H,(H,5,6)(H,7,8);1H.
What are the key properties of (carboxyamino)carbamic acid;3-phenylpropylbenzene;hydroiodide?
(carboxyamino)carbamic acid;3-phenylpropylbenzene;hydroiodide has a molecular weight of 444.27 g/mol, XLogP of 3.92, 4 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (carboxyamino)carbamic acid;3-phenylpropylbenzene;hydroiodide is sourced from PubChem (CID 162266552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).