N-cyclohexylcyclohexanamine;2-[phenylmethoxy(phenylmethoxymethyl)phosphoryl]acetic acid

C29H42NO5P — CID 154733801

IUPACN-cyclohexylcyclohexanamine;2-[phenylmethoxy(phenylmethoxymethyl)phosphoryl]acetic acid
SMILESC1CCC(NC2CCCCC2)CC1.O=C(O)CP(=O)(COCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C17H19O5P.C12H23N/c18-17(19)13-23(20,22-12-16-9-5-2-6-10-16)14-21-11-15-7-3-1-4-8-15;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10H,11-14H2,(H,18,19);11-13H,1-10H2
InChIKeyMTZNLGNETWHBRW-UHFFFAOYSA-N
MW515.63 g/mol
LogP6.98
Rot. Bonds11

About N-cyclohexylcyclohexanamine;2-[phenylmethoxy(phenylmethoxymethyl)phosphoryl]acetic acid

N-cyclohexylcyclohexanamine;2-[phenylmethoxy(phenylmethoxymethyl)phosphoryl]acetic acid (PubChem CID 154733801) has the molecular formula C29H42NO5P and a molecular weight of 515.63 g/mol. Its IUPAC name is N-cyclohexylcyclohexanamine;2-[phenylmethoxy(phenylmethoxymethyl)phosphoryl]acetic acid.

Molecular Properties

Compound NameN-cyclohexylcyclohexanamine;2-[phenylmethoxy(phenylmethoxymethyl)phosphoryl]acetic acid
PubChem CID154733801
Molecular FormulaC29H42NO5P
Molecular Weight515.63 g/mol
Exact Mass515.28
IUPAC NameN-cyclohexylcyclohexanamine;2-[phenylmethoxy(phenylmethoxymethyl)phosphoryl]acetic acid
SMILESC1CCC(NC2CCCCC2)CC1.O=C(O)CP(=O)(COCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C17H19O5P.C12H23N/c18-17(19)13-23(20,22-12-16-9-5-2-6-10-16)14-21-11-15-7-3-1-4-8-15;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10H,11-14H2,(H,18,19);11-13H,1-10H2
InChIKeyMTZNLGNETWHBRW-UHFFFAOYSA-N
XLogP6.98
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.63
LogP ≤ 56.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexylcyclohexanamine;2-[phenylmethoxy(phenylmethoxymethyl)phosphoryl]acetic acid?
The IUPAC name of N-cyclohexylcyclohexanamine;2-[phenylmethoxy(phenylmethoxymethyl)phosphoryl]acetic acid (CID 154733801) is N-cyclohexylcyclohexanamine;2-[phenylmethoxy(phenylmethoxymethyl)phosphoryl]acetic acid.
What is the SMILES notation for N-cyclohexylcyclohexanamine;2-[phenylmethoxy(phenylmethoxymethyl)phosphoryl]acetic acid?
The canonical SMILES for N-cyclohexylcyclohexanamine;2-[phenylmethoxy(phenylmethoxymethyl)phosphoryl]acetic acid is C1CCC(NC2CCCCC2)CC1.O=C(O)CP(=O)(COCc1ccccc1)OCc1ccccc1.
What is the InChIKey of N-cyclohexylcyclohexanamine;2-[phenylmethoxy(phenylmethoxymethyl)phosphoryl]acetic acid?
The InChIKey is MTZNLGNETWHBRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19O5P.C12H23N/c18-17(19)13-23(20,22-12-16-9-5-2-6-10-16)14-21-11-15-7-3-1-4-8-15;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10H,11-14H2,(H,18,19);11-13H,1-10H2.
What are the key properties of N-cyclohexylcyclohexanamine;2-[phenylmethoxy(phenylmethoxymethyl)phosphoryl]acetic acid?
N-cyclohexylcyclohexanamine;2-[phenylmethoxy(phenylmethoxymethyl)phosphoryl]acetic acid has a molecular weight of 515.63 g/mol, XLogP of 6.98, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexylcyclohexanamine;2-[phenylmethoxy(phenylmethoxymethyl)phosphoryl]acetic acid is sourced from PubChem (CID 154733801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).