[1-amino-3-[4-[(E)-N-(cyclopropylmethoxy)-C-methylcarbonimidoyl]phenyl]cyclopentyl]methyl dihydrogen phosphite

C18H27N2O4P — CID 137496685

IUPAC[1-amino-3-[4-[(E)-N-(cyclopropylmethoxy)-C-methylcarbonimidoyl]phenyl]cyclopentyl]methyl dihydrogen phosphite
SMILESC/C(=N\OCC1CC1)c1ccc(C2CCC(N)(COP(O)O)C2)cc1
InChIInChI=1S/C18H27N2O4P/c1-13(20-23-11-14-2-3-14)15-4-6-16(7-5-15)17-8-9-18(19,10-17)12-24-25(21)22/h4-7,14,17,21-22H,2-3,8-12,19H2,1H3/b20-13+
InChIKeyQIAAGECVBWREAF-DEDYPNTBSA-N
MW366.40 g/mol
LogP3.03
Rot. Bonds8

About [1-amino-3-[4-[(E)-N-(cyclopropylmethoxy)-C-methylcarbonimidoyl]phenyl]cyclopentyl]methyl dihydrogen phosphite

[1-amino-3-[4-[(E)-N-(cyclopropylmethoxy)-C-methylcarbonimidoyl]phenyl]cyclopentyl]methyl dihydrogen phosphite (PubChem CID 137496685) has the molecular formula C18H27N2O4P and a molecular weight of 366.40 g/mol. Its IUPAC name is [1-amino-3-[4-[(E)-N-(cyclopropylmethoxy)-C-methylcarbonimidoyl]phenyl]cyclopentyl]methyl dihydrogen phosphite.

Molecular Properties

Compound Name[1-amino-3-[4-[(E)-N-(cyclopropylmethoxy)-C-methylcarbonimidoyl]phenyl]cyclopentyl]methyl dihydrogen phosphite
PubChem CID137496685
Molecular FormulaC18H27N2O4P
Molecular Weight366.40 g/mol
Exact Mass366.17
IUPAC Name[1-amino-3-[4-[(E)-N-(cyclopropylmethoxy)-C-methylcarbonimidoyl]phenyl]cyclopentyl]methyl dihydrogen phosphite
SMILESC/C(=N\OCC1CC1)c1ccc(C2CCC(N)(COP(O)O)C2)cc1
InChIInChI=1S/C18H27N2O4P/c1-13(20-23-11-14-2-3-14)15-4-6-16(7-5-15)17-8-9-18(19,10-17)12-24-25(21)22/h4-7,14,17,21-22H,2-3,8-12,19H2,1H3/b20-13+
InChIKeyQIAAGECVBWREAF-DEDYPNTBSA-N
XLogP3.03
TPSA97.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.40
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-amino-3-[4-[(E)-N-(cyclopropylmethoxy)-C-methylcarbonimidoyl]phenyl]cyclopentyl]methyl dihydrogen phosphite?
The IUPAC name of [1-amino-3-[4-[(E)-N-(cyclopropylmethoxy)-C-methylcarbonimidoyl]phenyl]cyclopentyl]methyl dihydrogen phosphite (CID 137496685) is [1-amino-3-[4-[(E)-N-(cyclopropylmethoxy)-C-methylcarbonimidoyl]phenyl]cyclopentyl]methyl dihydrogen phosphite.
What is the SMILES notation for [1-amino-3-[4-[(E)-N-(cyclopropylmethoxy)-C-methylcarbonimidoyl]phenyl]cyclopentyl]methyl dihydrogen phosphite?
The canonical SMILES for [1-amino-3-[4-[(E)-N-(cyclopropylmethoxy)-C-methylcarbonimidoyl]phenyl]cyclopentyl]methyl dihydrogen phosphite is C/C(=N\OCC1CC1)c1ccc(C2CCC(N)(COP(O)O)C2)cc1.
What is the InChIKey of [1-amino-3-[4-[(E)-N-(cyclopropylmethoxy)-C-methylcarbonimidoyl]phenyl]cyclopentyl]methyl dihydrogen phosphite?
The InChIKey is QIAAGECVBWREAF-DEDYPNTBSA-N. The full InChI is InChI=1S/C18H27N2O4P/c1-13(20-23-11-14-2-3-14)15-4-6-16(7-5-15)17-8-9-18(19,10-17)12-24-25(21)22/h4-7,14,17,21-22H,2-3,8-12,19H2,1H3/b20-13+.
What are the key properties of [1-amino-3-[4-[(E)-N-(cyclopropylmethoxy)-C-methylcarbonimidoyl]phenyl]cyclopentyl]methyl dihydrogen phosphite?
[1-amino-3-[4-[(E)-N-(cyclopropylmethoxy)-C-methylcarbonimidoyl]phenyl]cyclopentyl]methyl dihydrogen phosphite has a molecular weight of 366.40 g/mol, XLogP of 3.03, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-amino-3-[4-[(E)-N-(cyclopropylmethoxy)-C-methylcarbonimidoyl]phenyl]cyclopentyl]methyl dihydrogen phosphite is sourced from PubChem (CID 137496685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).