tert-butyl N-[N-(3-isocyano-2-phenyl-6-phenylmethoxybenzoyl)carbamimidoyl]carbamate

C27H26N4O4 — CID 162468618

IUPACtert-butyl N-[N-(3-isocyano-2-phenyl-6-phenylmethoxybenzoyl)carbamimidoyl]carbamate
SMILES[H]/N=C(\NC(=O)OC(C)(C)C)NC(=O)c1c(OCc2ccccc2)ccc([N+]#[C-])c1-c1ccccc1
InChIInChI=1S/C27H26N4O4/c1-27(2,3)35-26(33)31-25(28)30-24(32)23-21(34-17-18-11-7-5-8-12-18)16-15-20(29-4)22(23)19-13-9-6-10-14-19/h5-16H,17H2,1-3H3,(H3,28,30,31,32,33)
InChIKeyKYLKIAAITDRQEK-UHFFFAOYSA-N
MW470.53 g/mol
LogP5.67
Rot. Bonds5

About tert-butyl N-[N-(3-isocyano-2-phenyl-6-phenylmethoxybenzoyl)carbamimidoyl]carbamate

tert-butyl N-[N-(3-isocyano-2-phenyl-6-phenylmethoxybenzoyl)carbamimidoyl]carbamate (PubChem CID 162468618) has the molecular formula C27H26N4O4 and a molecular weight of 470.53 g/mol. Its IUPAC name is tert-butyl N-[N-(3-isocyano-2-phenyl-6-phenylmethoxybenzoyl)carbamimidoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[N-(3-isocyano-2-phenyl-6-phenylmethoxybenzoyl)carbamimidoyl]carbamate
PubChem CID162468618
Molecular FormulaC27H26N4O4
Molecular Weight470.53 g/mol
Exact Mass470.20
IUPAC Nametert-butyl N-[N-(3-isocyano-2-phenyl-6-phenylmethoxybenzoyl)carbamimidoyl]carbamate
SMILES[H]/N=C(\NC(=O)OC(C)(C)C)NC(=O)c1c(OCc2ccccc2)ccc([N+]#[C-])c1-c1ccccc1
InChIInChI=1S/C27H26N4O4/c1-27(2,3)35-26(33)31-25(28)30-24(32)23-21(34-17-18-11-7-5-8-12-18)16-15-20(29-4)22(23)19-13-9-6-10-14-19/h5-16H,17H2,1-3H3,(H3,28,30,31,32,33)
InChIKeyKYLKIAAITDRQEK-UHFFFAOYSA-N
XLogP5.67
TPSA104.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.53
LogP ≤ 55.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid
CID 173143788
methyl (E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)prop-2-enoate
CID 10820472
3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylmethoxybenzoic acid
CID 54328163
tert-butyl N-[N-(6-diphenylphosphanylpyridine-2-carbonyl)carbamimidoyl]carbamate
CID 141234535
tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-(2-phenylmethoxyethyl)carbamate
CID 141206096
2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylmethoxypent-2-enoic acid
CID 66744702
tert-butyl N-(6-methyl-5-phenylmethoxy-3-pyridinyl)carbamate
CID 166524697
benzyl 3-[3,4-bis(phenylmethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 18627050
tert-butyl N-[(E)-1-hydroxy-4-phenylbut-2-en-2-yl]carbamate
CID 100950560
3-(3-chloro-4-phenylmethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880481
tert-butyl N-(2-ethanimidoyl-4-phenylmethoxyphenyl)carbamate;ethane
CID 143063494
benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylmethoxybenzoate
CID 54325649

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[N-(3-isocyano-2-phenyl-6-phenylmethoxybenzoyl)carbamimidoyl]carbamate?
The IUPAC name of tert-butyl N-[N-(3-isocyano-2-phenyl-6-phenylmethoxybenzoyl)carbamimidoyl]carbamate (CID 162468618) is tert-butyl N-[N-(3-isocyano-2-phenyl-6-phenylmethoxybenzoyl)carbamimidoyl]carbamate.
What is the SMILES notation for tert-butyl N-[N-(3-isocyano-2-phenyl-6-phenylmethoxybenzoyl)carbamimidoyl]carbamate?
The canonical SMILES for tert-butyl N-[N-(3-isocyano-2-phenyl-6-phenylmethoxybenzoyl)carbamimidoyl]carbamate is [H]/N=C(\NC(=O)OC(C)(C)C)NC(=O)c1c(OCc2ccccc2)ccc([N+]#[C-])c1-c1ccccc1.
What is the InChIKey of tert-butyl N-[N-(3-isocyano-2-phenyl-6-phenylmethoxybenzoyl)carbamimidoyl]carbamate?
The InChIKey is KYLKIAAITDRQEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O4/c1-27(2,3)35-26(33)31-25(28)30-24(32)23-21(34-17-18-11-7-5-8-12-18)16-15-20(29-4)22(23)19-13-9-6-10-14-19/h5-16H,17H2,1-3H3,(H3,28,30,31,32,33).
What are the key properties of tert-butyl N-[N-(3-isocyano-2-phenyl-6-phenylmethoxybenzoyl)carbamimidoyl]carbamate?
tert-butyl N-[N-(3-isocyano-2-phenyl-6-phenylmethoxybenzoyl)carbamimidoyl]carbamate has a molecular weight of 470.53 g/mol, XLogP of 5.67, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[N-(3-isocyano-2-phenyl-6-phenylmethoxybenzoyl)carbamimidoyl]carbamate is sourced from PubChem (CID 162468618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).