tert-butyl N-[N'-[2-[6,7-dichloro-3-(3,4-dichloroanilino)-9H-carbazol-1-yl]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

C31H33Cl4N5O4 — CID 171793229

IUPACtert-butyl N-[N'-[2-[6,7-dichloro-3-(3,4-dichloroanilino)-9H-carbazol-1-yl]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
SMILESCC(C)(C)OC(=O)NC(=NCCc1cc(Nc2ccc(Cl)c(Cl)c2)cc2c1[nH]c1cc(Cl)c(Cl)cc12)NC(=O)OC(C)(C)C
InChIInChI=1S/C31H33Cl4N5O4/c1-30(2,3)43-28(41)39-27(40-29(42)44-31(4,5)6)36-10-9-16-11-18(37-17-7-8-21(32)22(33)13-17)12-20-19-14-23(34)24(35)15-25(19)38-26(16)20/h7-8,11-15,37-38H,9-10H2,1-6H3,(H2,36,39,40,41,42)
InChIKeyJUJVTUIEHHKINA-UHFFFAOYSA-N
MW681.45 g/mol
LogP9.63
Rot. Bonds5

About tert-butyl N-[N'-[2-[6,7-dichloro-3-(3,4-dichloroanilino)-9H-carbazol-1-yl]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

tert-butyl N-[N'-[2-[6,7-dichloro-3-(3,4-dichloroanilino)-9H-carbazol-1-yl]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (PubChem CID 171793229) has the molecular formula C31H33Cl4N5O4 and a molecular weight of 681.45 g/mol. Its IUPAC name is tert-butyl N-[N'-[2-[6,7-dichloro-3-(3,4-dichloroanilino)-9H-carbazol-1-yl]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[N'-[2-[6,7-dichloro-3-(3,4-dichloroanilino)-9H-carbazol-1-yl]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
PubChem CID171793229
Molecular FormulaC31H33Cl4N5O4
Molecular Weight681.45 g/mol
Exact Mass679.13
IUPAC Nametert-butyl N-[N'-[2-[6,7-dichloro-3-(3,4-dichloroanilino)-9H-carbazol-1-yl]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
SMILESCC(C)(C)OC(=O)NC(=NCCc1cc(Nc2ccc(Cl)c(Cl)c2)cc2c1[nH]c1cc(Cl)c(Cl)cc12)NC(=O)OC(C)(C)C
InChIInChI=1S/C31H33Cl4N5O4/c1-30(2,3)43-28(41)39-27(40-29(42)44-31(4,5)6)36-10-9-16-11-18(37-17-7-8-21(32)22(33)13-17)12-20-19-14-23(34)24(35)15-25(19)38-26(16)20/h7-8,11-15,37-38H,9-10H2,1-6H3,(H2,36,39,40,41,42)
InChIKeyJUJVTUIEHHKINA-UHFFFAOYSA-N
XLogP9.63
TPSA116.84 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.45
LogP ≤ 59.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[6-chloro-7-methyl-3-(4-methylanilino)-9H-carbazol-1-yl]ethyl]carbamate
CID 171793465
tert-butyl N-[1-[2-[6-chloro-3-[(5-chloro-6-methyl-3-pyridinyl)amino]-9H-carbazol-1-yl]ethylamino]ethenyl]carbamate
CID 171793431
CID 171793503
CID 171793503
1-(2-aminoethyl)-N-(3,4-dichlorophenyl)-6-methyl-9H-carbazol-3-amine
CID 174337362
N'-[2-[6,7-dichloro-3-(4-chloro-3-cyanoanilino)-9H-carbazol-1-yl]ethyl]methanimidamide
CID 171793911
N'-[2-[6,7-dichloro-3-[(6-chloropyridazin-3-yl)amino]-9H-carbazol-1-yl]ethyl]methanimidamide
CID 171793856
tert-butyl N-[2-[3,6-bis(3,4-dichloroanilino)carbazol-9-yl]ethyl]carbamate
CID 171794194
6,7-dichloro-N-(4-chlorophenyl)-1-[2-(4-methylanilino)ethyl]-9H-carbazol-3-amine;methanamine;methanimine
CID 171793962
2-[2-[6-chloro-3-(1H-pyrazol-4-ylamino)-9H-carbazol-1-yl]ethyl]guanidine
CID 171793695
2-[2-[6-chloro-3-(2,4-dichloro-5-fluoroanilino)-9H-carbazol-1-yl]ethyl]guanidine;ethane
CID 171793421
N'-[2-[6-chloro-3-(4-methylanilino)-9H-carbazol-1-yl]ethyl]methanimidamide;N-methylhydroxylamine
CID 171793390
2-[[6-chloro-3-(3-chloro-4-methylanilino)-9H-carbazol-1-yl]methyl]guanidine
CID 171793368

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[N'-[2-[6,7-dichloro-3-(3,4-dichloroanilino)-9H-carbazol-1-yl]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The IUPAC name of tert-butyl N-[N'-[2-[6,7-dichloro-3-(3,4-dichloroanilino)-9H-carbazol-1-yl]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (CID 171793229) is tert-butyl N-[N'-[2-[6,7-dichloro-3-(3,4-dichloroanilino)-9H-carbazol-1-yl]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.
What is the SMILES notation for tert-butyl N-[N'-[2-[6,7-dichloro-3-(3,4-dichloroanilino)-9H-carbazol-1-yl]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The canonical SMILES for tert-butyl N-[N'-[2-[6,7-dichloro-3-(3,4-dichloroanilino)-9H-carbazol-1-yl]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is CC(C)(C)OC(=O)NC(=NCCc1cc(Nc2ccc(Cl)c(Cl)c2)cc2c1[nH]c1cc(Cl)c(Cl)cc12)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[N'-[2-[6,7-dichloro-3-(3,4-dichloroanilino)-9H-carbazol-1-yl]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The InChIKey is JUJVTUIEHHKINA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33Cl4N5O4/c1-30(2,3)43-28(41)39-27(40-29(42)44-31(4,5)6)36-10-9-16-11-18(37-17-7-8-21(32)22(33)13-17)12-20-19-14-23(34)24(35)15-25(19)38-26(16)20/h7-8,11-15,37-38H,9-10H2,1-6H3,(H2,36,39,40,41,42).
What are the key properties of tert-butyl N-[N'-[2-[6,7-dichloro-3-(3,4-dichloroanilino)-9H-carbazol-1-yl]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
tert-butyl N-[N'-[2-[6,7-dichloro-3-(3,4-dichloroanilino)-9H-carbazol-1-yl]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate has a molecular weight of 681.45 g/mol, XLogP of 9.63, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[N'-[2-[6,7-dichloro-3-(3,4-dichloroanilino)-9H-carbazol-1-yl]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is sourced from PubChem (CID 171793229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).