butyl (NZ)-N-[amino-[4-[3-[1-[3-[4-[(Z)-N'-butoxycarbonylcarbamimidoyl]phenoxy]propyl]piperidin-4-yl]propoxy]phenyl]methylidene]carbamate

C35H51N5O6 — CID 22836509

IUPACbutyl (NZ)-N-[amino-[4-[3-[1-[3-[4-[(Z)-N'-butoxycarbonylcarbamimidoyl]phenoxy]propyl]piperidin-4-yl]propoxy]phenyl]methylidene]carbamate
SMILESCCCCOC(=O)/N=C(\N)c1ccc(OCCCC2CCN(CCCOc3ccc(/C(N)=N/C(=O)OCCCC)cc3)CC2)cc1
InChIInChI=1S/C35H51N5O6/c1-3-5-23-45-34(41)38-32(36)28-10-14-30(15-11-28)43-25-7-9-27-18-21-40(22-19-27)20-8-26-44-31-16-12-29(13-17-31)33(37)39-35(42)46-24-6-4-2/h10-17,27H,3-9,18-26H2,1-2H3,(H2,36,38,41)(H2,37,39,42)
InChIKeyDAIADFNENUPDES-UHFFFAOYSA-N
MW637.82 g/mol
LogP6.31
Rot. Bonds18

About butyl (NZ)-N-[amino-[4-[3-[1-[3-[4-[(Z)-N'-butoxycarbonylcarbamimidoyl]phenoxy]propyl]piperidin-4-yl]propoxy]phenyl]methylidene]carbamate

butyl (NZ)-N-[amino-[4-[3-[1-[3-[4-[(Z)-N'-butoxycarbonylcarbamimidoyl]phenoxy]propyl]piperidin-4-yl]propoxy]phenyl]methylidene]carbamate (PubChem CID 22836509) has the molecular formula C35H51N5O6 and a molecular weight of 637.82 g/mol. Its IUPAC name is butyl (NZ)-N-[amino-[4-[3-[1-[3-[4-[(Z)-N'-butoxycarbonylcarbamimidoyl]phenoxy]propyl]piperidin-4-yl]propoxy]phenyl]methylidene]carbamate.

Molecular Properties

Compound Namebutyl (NZ)-N-[amino-[4-[3-[1-[3-[4-[(Z)-N'-butoxycarbonylcarbamimidoyl]phenoxy]propyl]piperidin-4-yl]propoxy]phenyl]methylidene]carbamate
PubChem CID22836509
Molecular FormulaC35H51N5O6
Molecular Weight637.82 g/mol
Exact Mass637.38
IUPAC Namebutyl (NZ)-N-[amino-[4-[3-[1-[3-[4-[(Z)-N'-butoxycarbonylcarbamimidoyl]phenoxy]propyl]piperidin-4-yl]propoxy]phenyl]methylidene]carbamate
SMILESCCCCOC(=O)/N=C(\N)c1ccc(OCCCC2CCN(CCCOc3ccc(/C(N)=N/C(=O)OCCCC)cc3)CC2)cc1
InChIInChI=1S/C35H51N5O6/c1-3-5-23-45-34(41)38-32(36)28-10-14-30(15-11-28)43-25-7-9-27-18-21-40(22-19-27)20-8-26-44-31-16-12-29(13-17-31)33(37)39-35(42)46-24-6-4-2/h10-17,27H,3-9,18-26H2,1-2H3,(H2,36,38,41)(H2,37,39,42)
InChIKeyDAIADFNENUPDES-UHFFFAOYSA-N
XLogP6.31
TPSA151.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.82
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl (NZ)-N-[amino-[4-[3-[1-[3-[4-[(Z)-N'-butoxycarbonylcarbamimidoyl]phenoxy]propyl]piperidin-4-yl]propoxy]phenyl]methylidene]carbamate?
The IUPAC name of butyl (NZ)-N-[amino-[4-[3-[1-[3-[4-[(Z)-N'-butoxycarbonylcarbamimidoyl]phenoxy]propyl]piperidin-4-yl]propoxy]phenyl]methylidene]carbamate (CID 22836509) is butyl (NZ)-N-[amino-[4-[3-[1-[3-[4-[(Z)-N'-butoxycarbonylcarbamimidoyl]phenoxy]propyl]piperidin-4-yl]propoxy]phenyl]methylidene]carbamate.
What is the SMILES notation for butyl (NZ)-N-[amino-[4-[3-[1-[3-[4-[(Z)-N'-butoxycarbonylcarbamimidoyl]phenoxy]propyl]piperidin-4-yl]propoxy]phenyl]methylidene]carbamate?
The canonical SMILES for butyl (NZ)-N-[amino-[4-[3-[1-[3-[4-[(Z)-N'-butoxycarbonylcarbamimidoyl]phenoxy]propyl]piperidin-4-yl]propoxy]phenyl]methylidene]carbamate is CCCCOC(=O)/N=C(\N)c1ccc(OCCCC2CCN(CCCOc3ccc(/C(N)=N/C(=O)OCCCC)cc3)CC2)cc1.
What is the InChIKey of butyl (NZ)-N-[amino-[4-[3-[1-[3-[4-[(Z)-N'-butoxycarbonylcarbamimidoyl]phenoxy]propyl]piperidin-4-yl]propoxy]phenyl]methylidene]carbamate?
The InChIKey is DAIADFNENUPDES-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H51N5O6/c1-3-5-23-45-34(41)38-32(36)28-10-14-30(15-11-28)43-25-7-9-27-18-21-40(22-19-27)20-8-26-44-31-16-12-29(13-17-31)33(37)39-35(42)46-24-6-4-2/h10-17,27H,3-9,18-26H2,1-2H3,(H2,36,38,41)(H2,37,39,42).
What are the key properties of butyl (NZ)-N-[amino-[4-[3-[1-[3-[4-[(Z)-N'-butoxycarbonylcarbamimidoyl]phenoxy]propyl]piperidin-4-yl]propoxy]phenyl]methylidene]carbamate?
butyl (NZ)-N-[amino-[4-[3-[1-[3-[4-[(Z)-N'-butoxycarbonylcarbamimidoyl]phenoxy]propyl]piperidin-4-yl]propoxy]phenyl]methylidene]carbamate has a molecular weight of 637.82 g/mol, XLogP of 6.31, 18 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (NZ)-N-[amino-[4-[3-[1-[3-[4-[(Z)-N'-butoxycarbonylcarbamimidoyl]phenoxy]propyl]piperidin-4-yl]propoxy]phenyl]methylidene]carbamate is sourced from PubChem (CID 22836509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).