1-[4-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]butyl formate

C17H24N2O4 — CID 54481576

IUPAC1-[4-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]butyl formate
SMILESCCCC(OC=O)c1ccc(C(N)=NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C17H24N2O4/c1-5-6-14(22-11-20)12-7-9-13(10-8-12)15(18)19-16(21)23-17(2,3)4/h7-11,14H,5-6H2,1-4H3,(H2,18,19,21)
InChIKeyJCPVEZRMLWDEFQ-UHFFFAOYSA-N
MW320.39 g/mol
LogP3.34
Rot. Bonds6

About 1-[4-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]butyl formate

1-[4-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]butyl formate (PubChem CID 54481576) has the molecular formula C17H24N2O4 and a molecular weight of 320.39 g/mol. Its IUPAC name is 1-[4-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]butyl formate.

Molecular Properties

Compound Name1-[4-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]butyl formate
PubChem CID54481576
Molecular FormulaC17H24N2O4
Molecular Weight320.39 g/mol
Exact Mass320.17
IUPAC Name1-[4-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]butyl formate
SMILESCCCC(OC=O)c1ccc(C(N)=NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C17H24N2O4/c1-5-6-14(22-11-20)12-7-9-13(10-8-12)15(18)19-16(21)23-17(2,3)4/h7-11,14H,5-6H2,1-4H3,(H2,18,19,21)
InChIKeyJCPVEZRMLWDEFQ-UHFFFAOYSA-N
XLogP3.34
TPSA90.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (NZ)-N-[amino-(4-ethylphenyl)methylidene]carbamate
CID 82480274
tert-butyl (NZ)-N-[amino-(4-methoxyphenyl)methylidene]carbamate
CID 82480855
methyl 3-[4-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]prop-2-enoate
CID 77340011
tert-butyl N-[amino-[4-(3-bromopropoxy)phenyl]methylidene]carbamate
CID 165083505
3-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoic acid
CID 44890914
tert-butyl (2R)-2-formyloxypentanoate
CID 91501739
5-[4-ethoxy-2-[2-ethoxy-1-[4-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]anilino]-2-oxoethyl]phenoxy]pentanoic acid
CID 22040031
tert-butyl (NZ)-N-[amino-[4-[5-[3-[2-[4-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenoxy]ethyl]-2-(2,2,2-trifluoroacetyl)iminoimidazol-1-yl]pentoxy]phenyl]methylidene]carbamate
CID 134558985
4-[1-[1-(4-carboxyphenyl)butoxycarbonyloxy]butyl]benzoic acid
CID 68502358
tert-butyl (NZ)-N-[amino-[4-[2-(2-bromophenyl)ethylamino]phenyl]methylidene]carbamate
CID 20631697
2-butyl-7-[[5-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-1H-indole-2-carbonyl]amino]heptanoic acid
CID 22953222
1-phenylpentyl formate
CID 54289292

Frequently Asked Questions

What is the IUPAC name of 1-[4-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]butyl formate?
The IUPAC name of 1-[4-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]butyl formate (CID 54481576) is 1-[4-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]butyl formate.
What is the SMILES notation for 1-[4-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]butyl formate?
The canonical SMILES for 1-[4-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]butyl formate is CCCC(OC=O)c1ccc(C(N)=NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of 1-[4-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]butyl formate?
The InChIKey is JCPVEZRMLWDEFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O4/c1-5-6-14(22-11-20)12-7-9-13(10-8-12)15(18)19-16(21)23-17(2,3)4/h7-11,14H,5-6H2,1-4H3,(H2,18,19,21).
What are the key properties of 1-[4-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]butyl formate?
1-[4-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]butyl formate has a molecular weight of 320.39 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]butyl formate is sourced from PubChem (CID 54481576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).