1-(1-methoxypropan-2-yl)-2-[(4-nitrophenyl)methyl]-3-(1,2,3,4-tetrahydronaphthalen-2-yl)guanidine

C22H28N4O3 — CID 111906861

IUPAC1-(1-methoxypropan-2-yl)-2-[(4-nitrophenyl)methyl]-3-(1,2,3,4-tetrahydronaphthalen-2-yl)guanidine
SMILESCOCC(C)N/C(=N\Cc1ccc([N+](=O)[O-])cc1)NC1CCc2ccccc2C1
InChIInChI=1S/C22H28N4O3/c1-16(15-29-2)24-22(23-14-17-7-11-21(12-8-17)26(27)28)25-20-10-9-18-5-3-4-6-19(18)13-20/h3-8,11-12,16,20H,9-10,13-15H2,1-2H3,(H2,23,24,25)
InChIKeyGMOIOVLVOAEGSO-UHFFFAOYSA-N
MW396.49 g/mol
LogP3.22
Rot. Bonds7

About 1-(1-methoxypropan-2-yl)-2-[(4-nitrophenyl)methyl]-3-(1,2,3,4-tetrahydronaphthalen-2-yl)guanidine

1-(1-methoxypropan-2-yl)-2-[(4-nitrophenyl)methyl]-3-(1,2,3,4-tetrahydronaphthalen-2-yl)guanidine (PubChem CID 111906861) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is 1-(1-methoxypropan-2-yl)-2-[(4-nitrophenyl)methyl]-3-(1,2,3,4-tetrahydronaphthalen-2-yl)guanidine.

Molecular Properties

Compound Name1-(1-methoxypropan-2-yl)-2-[(4-nitrophenyl)methyl]-3-(1,2,3,4-tetrahydronaphthalen-2-yl)guanidine
PubChem CID111906861
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name1-(1-methoxypropan-2-yl)-2-[(4-nitrophenyl)methyl]-3-(1,2,3,4-tetrahydronaphthalen-2-yl)guanidine
SMILESCOCC(C)N/C(=N\Cc1ccc([N+](=O)[O-])cc1)NC1CCc2ccccc2C1
InChIInChI=1S/C22H28N4O3/c1-16(15-29-2)24-22(23-14-17-7-11-21(12-8-17)26(27)28)25-20-10-9-18-5-3-4-6-19(18)13-20/h3-8,11-12,16,20H,9-10,13-15H2,1-2H3,(H2,23,24,25)
InChIKeyGMOIOVLVOAEGSO-UHFFFAOYSA-N
XLogP3.22
TPSA88.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-methoxypropan-2-yl)-2-[(4-nitrophenyl)methyl]-3-(1,2,3,4-tetrahydronaphthalen-2-yl)guanidine?
The IUPAC name of 1-(1-methoxypropan-2-yl)-2-[(4-nitrophenyl)methyl]-3-(1,2,3,4-tetrahydronaphthalen-2-yl)guanidine (CID 111906861) is 1-(1-methoxypropan-2-yl)-2-[(4-nitrophenyl)methyl]-3-(1,2,3,4-tetrahydronaphthalen-2-yl)guanidine.
What is the SMILES notation for 1-(1-methoxypropan-2-yl)-2-[(4-nitrophenyl)methyl]-3-(1,2,3,4-tetrahydronaphthalen-2-yl)guanidine?
The canonical SMILES for 1-(1-methoxypropan-2-yl)-2-[(4-nitrophenyl)methyl]-3-(1,2,3,4-tetrahydronaphthalen-2-yl)guanidine is COCC(C)N/C(=N\Cc1ccc([N+](=O)[O-])cc1)NC1CCc2ccccc2C1.
What is the InChIKey of 1-(1-methoxypropan-2-yl)-2-[(4-nitrophenyl)methyl]-3-(1,2,3,4-tetrahydronaphthalen-2-yl)guanidine?
The InChIKey is GMOIOVLVOAEGSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-16(15-29-2)24-22(23-14-17-7-11-21(12-8-17)26(27)28)25-20-10-9-18-5-3-4-6-19(18)13-20/h3-8,11-12,16,20H,9-10,13-15H2,1-2H3,(H2,23,24,25).
What are the key properties of 1-(1-methoxypropan-2-yl)-2-[(4-nitrophenyl)methyl]-3-(1,2,3,4-tetrahydronaphthalen-2-yl)guanidine?
1-(1-methoxypropan-2-yl)-2-[(4-nitrophenyl)methyl]-3-(1,2,3,4-tetrahydronaphthalen-2-yl)guanidine has a molecular weight of 396.49 g/mol, XLogP of 3.22, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methoxypropan-2-yl)-2-[(4-nitrophenyl)methyl]-3-(1,2,3,4-tetrahydronaphthalen-2-yl)guanidine is sourced from PubChem (CID 111906861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).