2-(phenylmethoxycarbonylamino)ethyl N-(7-benzylnaphthalen-1-yl)carbamate

C28H26N2O4 — CID 146590877

IUPAC2-(phenylmethoxycarbonylamino)ethyl N-(7-benzylnaphthalen-1-yl)carbamate
SMILESO=C(NCCOC(=O)Nc1cccc2ccc(Cc3ccccc3)cc12)OCc1ccccc1
InChIInChI=1S/C28H26N2O4/c31-27(34-20-22-10-5-2-6-11-22)29-16-17-33-28(32)30-26-13-7-12-24-15-14-23(19-25(24)26)18-21-8-3-1-4-9-21/h1-15,19H,16-18,20H2,(H,29,31)(H,30,32)
InChIKeyBQZWCJZPXDVWFX-UHFFFAOYSA-N
MW454.53 g/mol
LogP5.91
Rot. Bonds8

About 2-(phenylmethoxycarbonylamino)ethyl N-(7-benzylnaphthalen-1-yl)carbamate

2-(phenylmethoxycarbonylamino)ethyl N-(7-benzylnaphthalen-1-yl)carbamate (PubChem CID 146590877) has the molecular formula C28H26N2O4 and a molecular weight of 454.53 g/mol. Its IUPAC name is 2-(phenylmethoxycarbonylamino)ethyl N-(7-benzylnaphthalen-1-yl)carbamate.

Molecular Properties

Compound Name2-(phenylmethoxycarbonylamino)ethyl N-(7-benzylnaphthalen-1-yl)carbamate
PubChem CID146590877
Molecular FormulaC28H26N2O4
Molecular Weight454.53 g/mol
Exact Mass454.19
IUPAC Name2-(phenylmethoxycarbonylamino)ethyl N-(7-benzylnaphthalen-1-yl)carbamate
SMILESO=C(NCCOC(=O)Nc1cccc2ccc(Cc3ccccc3)cc12)OCc1ccccc1
InChIInChI=1S/C28H26N2O4/c31-27(34-20-22-10-5-2-6-11-22)29-16-17-33-28(32)30-26-13-7-12-24-15-14-23(19-25(24)26)18-21-8-3-1-4-9-21/h1-15,19H,16-18,20H2,(H,29,31)(H,30,32)
InChIKeyBQZWCJZPXDVWFX-UHFFFAOYSA-N
XLogP5.91
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.53
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-benzyl-4-[2-(phenylmethoxycarbonylamino)ethoxycarbonylamino]naphthalene-2-carboxylic acid
CID 146590905
[8-(phenylmethoxycarbonylamino)naphthalen-2-yl] trifluoromethanesulfonate
CID 58862455
propyl N-(7-hydroxynaphthalen-1-yl)carbamate
CID 19768158
3-(phenylmethoxycarbonylamino)propyl N-[[3-[[3-(phenylmethoxycarbonylamino)propoxycarbonylamino]methyl]phenyl]methyl]carbamate
CID 118581814
benzyl N-[2-(methylamino)ethyl]carbamate
CID 10822258
benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
CID 562919
benzyl N-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 162341693
benzyl N-(2-iodophenyl)carbamate
CID 10959121
benzyl N-(2-bromophenyl)carbamate
CID 4935706
benzyl N-[4-(4-benzylphenyl)but-3-ynyl]carbamate
CID 170463685
benzyl N-(2-fluoro-3-hydroxyphenyl)carbamate
CID 125116618

Frequently Asked Questions

What is the IUPAC name of 2-(phenylmethoxycarbonylamino)ethyl N-(7-benzylnaphthalen-1-yl)carbamate?
The IUPAC name of 2-(phenylmethoxycarbonylamino)ethyl N-(7-benzylnaphthalen-1-yl)carbamate (CID 146590877) is 2-(phenylmethoxycarbonylamino)ethyl N-(7-benzylnaphthalen-1-yl)carbamate.
What is the SMILES notation for 2-(phenylmethoxycarbonylamino)ethyl N-(7-benzylnaphthalen-1-yl)carbamate?
The canonical SMILES for 2-(phenylmethoxycarbonylamino)ethyl N-(7-benzylnaphthalen-1-yl)carbamate is O=C(NCCOC(=O)Nc1cccc2ccc(Cc3ccccc3)cc12)OCc1ccccc1.
What is the InChIKey of 2-(phenylmethoxycarbonylamino)ethyl N-(7-benzylnaphthalen-1-yl)carbamate?
The InChIKey is BQZWCJZPXDVWFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O4/c31-27(34-20-22-10-5-2-6-11-22)29-16-17-33-28(32)30-26-13-7-12-24-15-14-23(19-25(24)26)18-21-8-3-1-4-9-21/h1-15,19H,16-18,20H2,(H,29,31)(H,30,32).
What are the key properties of 2-(phenylmethoxycarbonylamino)ethyl N-(7-benzylnaphthalen-1-yl)carbamate?
2-(phenylmethoxycarbonylamino)ethyl N-(7-benzylnaphthalen-1-yl)carbamate has a molecular weight of 454.53 g/mol, XLogP of 5.91, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(phenylmethoxycarbonylamino)ethyl N-(7-benzylnaphthalen-1-yl)carbamate is sourced from PubChem (CID 146590877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).